N-butan-2-yl-4-methylpenta-1,3-dien-2-amine;2-[6-(6-butyl-1H-benzimidazol-2-yl)-2-pyridinyl]-6-ethyl-1H-benzimidazole;2-methyl-6-[[2-[4-(4-methylphenoxy)phenyl]-3H-benzimidazol-5-yl]oxy]-1H-benzimidazole

C63H66N10O2 — CID 172611489

IUPACN-butan-2-yl-4-methylpenta-1,3-dien-2-amine;2-[6-(6-butyl-1H-benzimidazol-2-yl)-2-pyridinyl]-6-ethyl-1H-benzimidazole;2-methyl-6-[[2-[4-(4-methylphenoxy)phenyl]-3H-benzimidazol-5-yl]oxy]-1H-benzimidazole
SMILESC=C(C=C(C)C)NC(C)CC.CCCCc1ccc2nc(-c3cccc(-c4nc5ccc(CC)cc5[nH]4)n3)[nH]c2c1.Cc1ccc(Oc2ccc(-c3nc4ccc(Oc5ccc6nc(C)[nH]c6c5)cc4[nH]3)cc2)cc1
InChIInChI=1S/C28H22N4O2.C25H25N5.C10H19N/c1-17-3-7-20(8-4-17)33-21-9-5-19(6-10-21)28-31-25-14-12-23(16-27(25)32-28)34-22-11-13-24-26(15-22)30-18(2)29-24;1-3-5-7-17-11-13-19-23(15-17)30-25(28-19)21-9-6-8-20(26-21)24-27-18-12-10-16(4-2)14-22(18)29-24;1-6-9(4)11-10(5)7-8(2)3/h3-16H,1-2H3,(H,29,30)(H,31,32);6,8-15H,3-5,7H2,1-2H3,(H,27,29)(H,28,30);7,9,11H,5-6H2,1-4H3
InChIKeyTVXZLRBWFIKLSP-UHFFFAOYSA-N
MW995.29 g/mol
LogP16.24
Rot. Bonds15

About N-butan-2-yl-4-methylpenta-1,3-dien-2-amine;2-[6-(6-butyl-1H-benzimidazol-2-yl)-2-pyridinyl]-6-ethyl-1H-benzimidazole;2-methyl-6-[[2-[4-(4-methylphenoxy)phenyl]-3H-benzimidazol-5-yl]oxy]-1H-benzimidazole

N-butan-2-yl-4-methylpenta-1,3-dien-2-amine;2-[6-(6-butyl-1H-benzimidazol-2-yl)-2-pyridinyl]-6-ethyl-1H-benzimidazole;2-methyl-6-[[2-[4-(4-methylphenoxy)phenyl]-3H-benzimidazol-5-yl]oxy]-1H-benzimidazole (PubChem CID 172611489) has the molecular formula C63H66N10O2 and a molecular weight of 995.29 g/mol. Its IUPAC name is N-butan-2-yl-4-methylpenta-1,3-dien-2-amine;2-[6-(6-butyl-1H-benzimidazol-2-yl)-2-pyridinyl]-6-ethyl-1H-benzimidazole;2-methyl-6-[[2-[4-(4-methylphenoxy)phenyl]-3H-benzimidazol-5-yl]oxy]-1H-benzimidazole.

Molecular Properties

Compound NameN-butan-2-yl-4-methylpenta-1,3-dien-2-amine;2-[6-(6-butyl-1H-benzimidazol-2-yl)-2-pyridinyl]-6-ethyl-1H-benzimidazole;2-methyl-6-[[2-[4-(4-methylphenoxy)phenyl]-3H-benzimidazol-5-yl]oxy]-1H-benzimidazole
PubChem CID172611489
Molecular FormulaC63H66N10O2
Molecular Weight995.29 g/mol
Exact Mass994.54
IUPAC NameN-butan-2-yl-4-methylpenta-1,3-dien-2-amine;2-[6-(6-butyl-1H-benzimidazol-2-yl)-2-pyridinyl]-6-ethyl-1H-benzimidazole;2-methyl-6-[[2-[4-(4-methylphenoxy)phenyl]-3H-benzimidazol-5-yl]oxy]-1H-benzimidazole
SMILESC=C(C=C(C)C)NC(C)CC.CCCCc1ccc2nc(-c3cccc(-c4nc5ccc(CC)cc5[nH]4)n3)[nH]c2c1.Cc1ccc(Oc2ccc(-c3nc4ccc(Oc5ccc6nc(C)[nH]c6c5)cc4[nH]3)cc2)cc1
InChIInChI=1S/C28H22N4O2.C25H25N5.C10H19N/c1-17-3-7-20(8-4-17)33-21-9-5-19(6-10-21)28-31-25-14-12-23(16-27(25)32-28)34-22-11-13-24-26(15-22)30-18(2)29-24;1-3-5-7-17-11-13-19-23(15-17)30-25(28-19)21-9-6-8-20(26-21)24-27-18-12-10-16(4-2)14-22(18)29-24;1-6-9(4)11-10(5)7-8(2)3/h3-16H,1-2H3,(H,29,30)(H,31,32);6,8-15H,3-5,7H2,1-2H3,(H,27,29)(H,28,30);7,9,11H,5-6H2,1-4H3
InChIKeyTVXZLRBWFIKLSP-UHFFFAOYSA-N
XLogP16.24
TPSA158.10 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.29
LogP ≤ 516.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-butan-2-yl-4-methylpenta-1,3-dien-2-amine;2-[6-(6-butyl-1H-benzimidazol-2-yl)-2-pyridinyl]-6-ethyl-1H-benzimidazole;2-methyl-6-[[2-[4-(4-methylphenoxy)phenyl]-3H-benzimidazol-5-yl]oxy]-1H-benzimidazole with MolForge

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Related Compounds

[3-(4-{2'-[4-(3-Dimethylamino-propoxy)-phenyl]-3h,3'h-[5,5']bibenzoimidazolyl-2-yl}-phenoxy)-propyl]-dimethyl-amine
CID 1946
6-methoxy-2-[(4-phenoxyphenyl)methyl]-1H-benzimidazole
CID 9797585
methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(4-phenoxyphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58226517
2-[4-[[6-[[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenoxy]methyl]-2-pyridinyl]methoxy]phenyl]-3H-benzimidazole-5-carboximidamide
CID 122193001
methyl N-[(2S)-1-[(2S)-2-[5-methoxy-6-[4-[6-methoxy-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 134143909
4-[6-[[2-(4-aminophenyl)-3H-benzimidazol-5-yl]oxy]-1H-benzimidazol-2-yl]aniline
CID 3098466
N-(3-tert-butylphenyl)-1-methyl-5-[[2-(5-phenyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-amine
CID 16064748
2-((6-methoxy-1H-benzo[d]imidazol-2-yl)methyl)-1H-benzo[d]imidazole-5-carboxamidine
CID 44407777
N-(3-tert-butylphenyl)-5-[[2-(1H-imidazol-2-yl)-4-pyridinyl]oxy]-1-methylbenzimidazol-2-amine
CID 60098131
4-(5-{4-[2-(4-Aminophenyl)benzimidazol-5-yloxy]phenoxy}benzimidazol-2-yl)pheny lamine
CID 135444435
1-[2-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]-N,N-dimethylmethanamine
CID 10069392
2-(4-methoxyphenyl)-6-[6-(1-methylpiperidin-4-yl)oxy-1H-benzimidazol-2-yl]-1H-benzimidazole
CID 10343903

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-methylpenta-1,3-dien-2-amine;2-[6-(6-butyl-1H-benzimidazol-2-yl)-2-pyridinyl]-6-ethyl-1H-benzimidazole;2-methyl-6-[[2-[4-(4-methylphenoxy)phenyl]-3H-benzimidazol-5-yl]oxy]-1H-benzimidazole?
The IUPAC name of N-butan-2-yl-4-methylpenta-1,3-dien-2-amine;2-[6-(6-butyl-1H-benzimidazol-2-yl)-2-pyridinyl]-6-ethyl-1H-benzimidazole;2-methyl-6-[[2-[4-(4-methylphenoxy)phenyl]-3H-benzimidazol-5-yl]oxy]-1H-benzimidazole (CID 172611489) is N-butan-2-yl-4-methylpenta-1,3-dien-2-amine;2-[6-(6-butyl-1H-benzimidazol-2-yl)-2-pyridinyl]-6-ethyl-1H-benzimidazole;2-methyl-6-[[2-[4-(4-methylphenoxy)phenyl]-3H-benzimidazol-5-yl]oxy]-1H-benzimidazole.
What is the SMILES notation for N-butan-2-yl-4-methylpenta-1,3-dien-2-amine;2-[6-(6-butyl-1H-benzimidazol-2-yl)-2-pyridinyl]-6-ethyl-1H-benzimidazole;2-methyl-6-[[2-[4-(4-methylphenoxy)phenyl]-3H-benzimidazol-5-yl]oxy]-1H-benzimidazole?
The canonical SMILES for N-butan-2-yl-4-methylpenta-1,3-dien-2-amine;2-[6-(6-butyl-1H-benzimidazol-2-yl)-2-pyridinyl]-6-ethyl-1H-benzimidazole;2-methyl-6-[[2-[4-(4-methylphenoxy)phenyl]-3H-benzimidazol-5-yl]oxy]-1H-benzimidazole is C=C(C=C(C)C)NC(C)CC.CCCCc1ccc2nc(-c3cccc(-c4nc5ccc(CC)cc5[nH]4)n3)[nH]c2c1.Cc1ccc(Oc2ccc(-c3nc4ccc(Oc5ccc6nc(C)[nH]c6c5)cc4[nH]3)cc2)cc1.
What is the InChIKey of N-butan-2-yl-4-methylpenta-1,3-dien-2-amine;2-[6-(6-butyl-1H-benzimidazol-2-yl)-2-pyridinyl]-6-ethyl-1H-benzimidazole;2-methyl-6-[[2-[4-(4-methylphenoxy)phenyl]-3H-benzimidazol-5-yl]oxy]-1H-benzimidazole?
The InChIKey is TVXZLRBWFIKLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O2.C25H25N5.C10H19N/c1-17-3-7-20(8-4-17)33-21-9-5-19(6-10-21)28-31-25-14-12-23(16-27(25)32-28)34-22-11-13-24-26(15-22)30-18(2)29-24;1-3-5-7-17-11-13-19-23(15-17)30-25(28-19)21-9-6-8-20(26-21)24-27-18-12-10-16(4-2)14-22(18)29-24;1-6-9(4)11-10(5)7-8(2)3/h3-16H,1-2H3,(H,29,30)(H,31,32);6,8-15H,3-5,7H2,1-2H3,(H,27,29)(H,28,30);7,9,11H,5-6H2,1-4H3.
What are the key properties of N-butan-2-yl-4-methylpenta-1,3-dien-2-amine;2-[6-(6-butyl-1H-benzimidazol-2-yl)-2-pyridinyl]-6-ethyl-1H-benzimidazole;2-methyl-6-[[2-[4-(4-methylphenoxy)phenyl]-3H-benzimidazol-5-yl]oxy]-1H-benzimidazole?
N-butan-2-yl-4-methylpenta-1,3-dien-2-amine;2-[6-(6-butyl-1H-benzimidazol-2-yl)-2-pyridinyl]-6-ethyl-1H-benzimidazole;2-methyl-6-[[2-[4-(4-methylphenoxy)phenyl]-3H-benzimidazol-5-yl]oxy]-1H-benzimidazole has a molecular weight of 995.29 g/mol, XLogP of 16.24, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-methylpenta-1,3-dien-2-amine;2-[6-(6-butyl-1H-benzimidazol-2-yl)-2-pyridinyl]-6-ethyl-1H-benzimidazole;2-methyl-6-[[2-[4-(4-methylphenoxy)phenyl]-3H-benzimidazol-5-yl]oxy]-1H-benzimidazole is sourced from PubChem (CID 172611489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).