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

C39H54N6O3 — CID 142936807

IUPACmethyl 4-[[6-[bis(3-methylbutyl)carbamoyl]-1-[2-[4-(cyclohexa-1,5-dien-1-ylmethyl)piperazin-1-yl]ethyl]benzimidazol-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCN2CCN(CC3=CCCC=C3)CC2)cc1
InChIInChI=1S/C39H54N6O3/c1-29(2)17-19-44(20-18-30(3)4)37(46)33-13-16-35-36(27-33)45(39(41-35)40-34-14-11-32(12-15-34)38(47)48-5)26-25-42-21-23-43(24-22-42)28-31-9-7-6-8-10-31/h7,9-16,27,29-30H,6,8,17-26,28H2,1-5H3,(H,40,41)
InChIKeySFYMIQIOFAAQHQ-UHFFFAOYSA-N
MW654.90 g/mol
LogP6.99
Rot. Bonds15

About 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

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 (PubChem CID 142936807) has the molecular formula C39H54N6O3 and a molecular weight of 654.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 4-[[6-[bis(3-methylbutyl)carbamoyl]-1-[2-[4-(cyclohexa-1,5-dien-1-ylmethyl)piperazin-1-yl]ethyl]benzimidazol-2-yl]amino]benzoate
PubChem CID142936807
Molecular FormulaC39H54N6O3
Molecular Weight654.90 g/mol
Exact Mass654.43
IUPAC Namemethyl 4-[[6-[bis(3-methylbutyl)carbamoyl]-1-[2-[4-(cyclohexa-1,5-dien-1-ylmethyl)piperazin-1-yl]ethyl]benzimidazol-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCN2CCN(CC3=CCCC=C3)CC2)cc1
InChIInChI=1S/C39H54N6O3/c1-29(2)17-19-44(20-18-30(3)4)37(46)33-13-16-35-36(27-33)45(39(41-35)40-34-14-11-32(12-15-34)38(47)48-5)26-25-42-21-23-43(24-22-42)28-31-9-7-6-8-10-31/h7,9-16,27,29-30H,6,8,17-26,28H2,1-5H3,(H,40,41)
InChIKeySFYMIQIOFAAQHQ-UHFFFAOYSA-N
XLogP6.99
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.90
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

methyl 4-[[6-[bis(3-methylbutyl)carbamoyl]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]benzimidazol-2-yl]amino]benzoate
CID 59695207
2-[4-(methoxycarbamoylamino)anilino]-N,N-bis(3-methylbutyl)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 59695299
N,N-bis(3-methylbutyl)-2-(4-piperidin-1-ylanilino)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 163839893
2-(4-cyanoanilino)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 59695496
methyl 5-[[6-[bis(3-methylbutyl)carbamoyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]furan-2-carboxylate
CID 59695366
3-(3-aminopropyl)-N,N-bis(3-methylbutyl)-2-[4-(methylcarbamoyl)anilino]benzimidazole-5-carboxamide
CID 10031115
N,N-bis(3-methylbutyl)-2-[4-(1,3-oxazol-5-yl)anilino]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 59695210
N,N-bis(3-methylbutyl)-2-[4-(methylcarbamoyl)anilino]-3-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]benzimidazole-5-carboxamide
CID 142936803
2-(4-acetylanilino)-3-(3-imidazol-1-ylpropyl)-N,N-bis(3-methylbutyl)benzimidazole-5-carboxamide
CID 59695235
3-(3-aminopropyl)-N,N-bis(3-methylbutyl)-2-[4-(methylcarbamoylamino)anilino]benzimidazole-5-carboxamide;dihydrochloride
CID 10031401
3-(3-aminopropyl)-2-(4-methoxyanilino)-N,N-bis(2-methylpropyl)benzimidazole-5-carboxamide
CID 59695289
methyl 4-[[6-[bis(3-methylbutyl)carbamoyl]-1H-benzimidazol-2-yl]amino]benzoate
CID 71160709

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCN2CCN(CC3=CCCC=C3)CC2)cc1.
What is the InChIKey of 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?
The InChIKey is SFYMIQIOFAAQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H54N6O3/c1-29(2)17-19-44(20-18-30(3)4)37(46)33-13-16-35-36(27-33)45(39(41-35)40-34-14-11-32(12-15-34)38(47)48-5)26-25-42-21-23-43(24-22-42)28-31-9-7-6-8-10-31/h7,9-16,27,29-30H,6,8,17-26,28H2,1-5H3,(H,40,41).
What are the key properties of 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?
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 has a molecular weight of 654.90 g/mol, XLogP of 6.99, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142936807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).