methyl 4-[[6-[bis(3-methylbutyl)carbamoyl]-1H-benzimidazol-2-yl]amino]benzoate

C26H34N4O3 — CID 71160709

IUPACmethyl 4-[[6-[bis(3-methylbutyl)carbamoyl]-1H-benzimidazol-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3[nH]2)cc1
InChIInChI=1S/C26H34N4O3/c1-17(2)12-14-30(15-13-18(3)4)24(31)20-8-11-22-23(16-20)29-26(28-22)27-21-9-6-19(7-10-21)25(32)33-5/h6-11,16-18H,12-15H2,1-5H3,(H2,27,28,29)
InChIKeyKGMRIGBFCKIQPE-UHFFFAOYSA-N
MW450.58 g/mol
LogP5.63
Rot. Bonds10

About methyl 4-[[6-[bis(3-methylbutyl)carbamoyl]-1H-benzimidazol-2-yl]amino]benzoate

methyl 4-[[6-[bis(3-methylbutyl)carbamoyl]-1H-benzimidazol-2-yl]amino]benzoate (PubChem CID 71160709) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is methyl 4-[[6-[bis(3-methylbutyl)carbamoyl]-1H-benzimidazol-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-[bis(3-methylbutyl)carbamoyl]-1H-benzimidazol-2-yl]amino]benzoate
PubChem CID71160709
Molecular FormulaC26H34N4O3
Molecular Weight450.58 g/mol
Exact Mass450.26
IUPAC Namemethyl 4-[[6-[bis(3-methylbutyl)carbamoyl]-1H-benzimidazol-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3[nH]2)cc1
InChIInChI=1S/C26H34N4O3/c1-17(2)12-14-30(15-13-18(3)4)24(31)20-8-11-22-23(16-20)29-26(28-22)27-21-9-6-19(7-10-21)25(32)33-5/h6-11,16-18H,12-15H2,1-5H3,(H2,27,28,29)
InChIKeyKGMRIGBFCKIQPE-UHFFFAOYSA-N
XLogP5.63
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[6-[bis(3-methylbutyl)carbamoyl]-1H-benzimidazol-2-yl]amino]benzoate with MolForge

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Related Compounds

methyl 2-[methyl-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazole-5-carbonyl]amino]acetate
CID 123680659
methyl 4-[[6-[bis(3-methylbutyl)carbamoyl]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]benzimidazol-2-yl]amino]benzoate
CID 59695207
methyl 4-[[6-(1,3-thiazol-2-yl)-1H-benzimidazol-2-yl]amino]benzoate
CID 82563265
2-(4-ethylanilino)-3H-benzimidazole-5-carboxamide
CID 101429158
2-(4-tert-butylanilino)-3H-benzimidazole-5-carboxylic acid
CID 82563058
methyl 4-[[6-[bis(3-methylbutyl)carbamoyl]-1-[2-[4-(cyclohexa-1,5-dien-1-ylmethyl)piperazin-1-yl]ethyl]benzimidazol-2-yl]amino]benzoate
CID 142936807
1,3-dimethylcyclohexane;methyl 2-[4-(trifluoromethoxy)anilino]-3H-benzimidazole-5-carboxylate
CID 144901716
propan-2-yl 4-[[2-(4-acetylanilino)-3H-benzimidazol-5-yl]sulfonylamino]benzoate
CID 90217175
3-amino-N,N-bis(3-methylbutyl)benzamide
CID 60939254
2-[(6-ethoxycarbonyl-1H-benzimidazol-2-yl)amino]propanoic acid
CID 82563190
propan-2-yl 4-[[2-(3,5-dimethoxyanilino)-3H-benzimidazol-5-yl]sulfonylamino]benzoate
CID 90216841
2-[4-(methoxycarbamoylamino)anilino]-N,N-bis(3-methylbutyl)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 59695299

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-[bis(3-methylbutyl)carbamoyl]-1H-benzimidazol-2-yl]amino]benzoate?
The IUPAC name of methyl 4-[[6-[bis(3-methylbutyl)carbamoyl]-1H-benzimidazol-2-yl]amino]benzoate (CID 71160709) is methyl 4-[[6-[bis(3-methylbutyl)carbamoyl]-1H-benzimidazol-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[6-[bis(3-methylbutyl)carbamoyl]-1H-benzimidazol-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[6-[bis(3-methylbutyl)carbamoyl]-1H-benzimidazol-2-yl]amino]benzoate is COC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3[nH]2)cc1.
What is the InChIKey of methyl 4-[[6-[bis(3-methylbutyl)carbamoyl]-1H-benzimidazol-2-yl]amino]benzoate?
The InChIKey is KGMRIGBFCKIQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3/c1-17(2)12-14-30(15-13-18(3)4)24(31)20-8-11-22-23(16-20)29-26(28-22)27-21-9-6-19(7-10-21)25(32)33-5/h6-11,16-18H,12-15H2,1-5H3,(H2,27,28,29).
What are the key properties of methyl 4-[[6-[bis(3-methylbutyl)carbamoyl]-1H-benzimidazol-2-yl]amino]benzoate?
methyl 4-[[6-[bis(3-methylbutyl)carbamoyl]-1H-benzimidazol-2-yl]amino]benzoate has a molecular weight of 450.58 g/mol, XLogP of 5.63, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-[bis(3-methylbutyl)carbamoyl]-1H-benzimidazol-2-yl]amino]benzoate is sourced from PubChem (CID 71160709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).