4-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]-N-hex-5-ynylbutanamide

C35H40N6O3 — CID 138649466

IUPAC4-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]-N-hex-5-ynylbutanamide
SMILESC#CCCCCNC(=O)CCCOc1ccc2nc(-c3ccc(-c4nc5ccc(OCCCN(C)C)cc5[nH]4)cc3)[nH]c2c1
InChIInChI=1S/C35H40N6O3/c1-4-5-6-7-19-36-33(42)10-8-21-43-27-15-17-29-31(23-27)39-34(37-29)25-11-13-26(14-12-25)35-38-30-18-16-28(24-32(30)40-35)44-22-9-20-41(2)3/h1,11-18,23-24H,5-10,19-22H2,2-3H3,(H,36,42)(H,37,39)(H,38,40)
InChIKeyNRGKMLHYOJGJOA-UHFFFAOYSA-N
MW592.74 g/mol
LogP6.18
Rot. Bonds16

About 4-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]-N-hex-5-ynylbutanamide

4-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]-N-hex-5-ynylbutanamide (PubChem CID 138649466) has the molecular formula C35H40N6O3 and a molecular weight of 592.74 g/mol. Its IUPAC name is 4-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]-N-hex-5-ynylbutanamide.

Molecular Properties

Compound Name4-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]-N-hex-5-ynylbutanamide
PubChem CID138649466
Molecular FormulaC35H40N6O3
Molecular Weight592.74 g/mol
Exact Mass592.32
IUPAC Name4-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]-N-hex-5-ynylbutanamide
SMILESC#CCCCCNC(=O)CCCOc1ccc2nc(-c3ccc(-c4nc5ccc(OCCCN(C)C)cc5[nH]4)cc3)[nH]c2c1
InChIInChI=1S/C35H40N6O3/c1-4-5-6-7-19-36-33(42)10-8-21-43-27-15-17-29-31(23-27)39-34(37-29)25-11-13-26(14-12-25)35-38-30-18-16-28(24-32(30)40-35)44-22-9-20-41(2)3/h1,11-18,23-24H,5-10,19-22H2,2-3H3,(H,36,42)(H,37,39)(H,38,40)
InChIKeyNRGKMLHYOJGJOA-UHFFFAOYSA-N
XLogP6.18
TPSA108.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.74
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminopropyl)-2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide
CID 156663986
3-[[2-[4-(1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine
CID 138650020
2-(4-hex-5-ynoxyphenyl)-3H-benzimidazole-5-carbaldehyde
CID 87214846
N-[2-(dimethylamino)ethyl]-4-[6-[2-(4-pentoxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide
CID 138649511
4-[[2-[4-[6-(4-amino-4-iminobutoxy)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]butanimidamide
CID 138648896
N-[1-(diaminomethylideneamino)ethyl]-2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride
CID 138618299
N-[3-(dimethylamino)propyl]-2-(2-phenyl-3H-benzimidazol-5-yl)-3H-benzimidazole-5-carboxamide
CID 14903288
4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-N-[3-[2-[2-[3-[[4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoyl]amino]propoxy]ethoxy]ethoxy]propyl]benzamide
CID 138649300
methyl 4-[2-[2-[[2-[4-[6-[2-(dimethylamino)ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carbonyl]amino]ethyl-methylamino]ethylamino]-4-oxobutanoate
CID 138649532
1-[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]-4-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)butan-1-one
CID 161314603
ethyl 4-[4-(6-methoxy-1H-benzimidazol-2-yl)phenoxy]butanoate
CID 103597171
N-(3-aminopropyl)-4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide
CID 130330206

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]-N-hex-5-ynylbutanamide?
The IUPAC name of 4-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]-N-hex-5-ynylbutanamide (CID 138649466) is 4-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]-N-hex-5-ynylbutanamide.
What is the SMILES notation for 4-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]-N-hex-5-ynylbutanamide?
The canonical SMILES for 4-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]-N-hex-5-ynylbutanamide is C#CCCCCNC(=O)CCCOc1ccc2nc(-c3ccc(-c4nc5ccc(OCCCN(C)C)cc5[nH]4)cc3)[nH]c2c1.
What is the InChIKey of 4-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]-N-hex-5-ynylbutanamide?
The InChIKey is NRGKMLHYOJGJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N6O3/c1-4-5-6-7-19-36-33(42)10-8-21-43-27-15-17-29-31(23-27)39-34(37-29)25-11-13-26(14-12-25)35-38-30-18-16-28(24-32(30)40-35)44-22-9-20-41(2)3/h1,11-18,23-24H,5-10,19-22H2,2-3H3,(H,36,42)(H,37,39)(H,38,40).
What are the key properties of 4-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]-N-hex-5-ynylbutanamide?
4-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]-N-hex-5-ynylbutanamide has a molecular weight of 592.74 g/mol, XLogP of 6.18, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]-N-hex-5-ynylbutanamide is sourced from PubChem (CID 138649466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).