2-(4-acetylanilino)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide

C34H49N5O2 — CID 10077773

IUPAC2-(4-acetylanilino)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
SMILESCC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CCCCC2)cc1
InChIInChI=1S/C34H49N5O2/c1-25(2)16-22-38(23-17-26(3)4)33(41)29-12-15-31-32(24-29)39(21-9-20-37-18-7-6-8-19-37)34(36-31)35-30-13-10-28(11-14-30)27(5)40/h10-15,24-26H,6-9,16-23H2,1-5H3,(H,35,36)
InChIKeyCXGYZUHRSDOJIS-UHFFFAOYSA-N
MW559.80 g/mol
LogP7.39
Rot. Bonds14

About 2-(4-acetylanilino)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide

2-(4-acetylanilino)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide (PubChem CID 10077773) has the molecular formula C34H49N5O2 and a molecular weight of 559.80 g/mol. Its IUPAC name is 2-(4-acetylanilino)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(4-acetylanilino)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
PubChem CID10077773
Molecular FormulaC34H49N5O2
Molecular Weight559.80 g/mol
Exact Mass559.39
IUPAC Name2-(4-acetylanilino)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
SMILESCC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CCCCC2)cc1
InChIInChI=1S/C34H49N5O2/c1-25(2)16-22-38(23-17-26(3)4)33(41)29-12-15-31-32(24-29)39(21-9-20-37-18-7-6-8-19-37)34(36-31)35-30-13-10-28(11-14-30)27(5)40/h10-15,24-26H,6-9,16-23H2,1-5H3,(H,35,36)
InChIKeyCXGYZUHRSDOJIS-UHFFFAOYSA-N
XLogP7.39
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.80
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 446804
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CID 3243760
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CID 10273657
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CID 780674
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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylanilino)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide?
The IUPAC name of 2-(4-acetylanilino)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide (CID 10077773) is 2-(4-acetylanilino)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(4-acetylanilino)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide?
The canonical SMILES for 2-(4-acetylanilino)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide is CC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CCCCC2)cc1.
What is the InChIKey of 2-(4-acetylanilino)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide?
The InChIKey is CXGYZUHRSDOJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N5O2/c1-25(2)16-22-38(23-17-26(3)4)33(41)29-12-15-31-32(24-29)39(21-9-20-37-18-7-6-8-19-37)34(36-31)35-30-13-10-28(11-14-30)27(5)40/h10-15,24-26H,6-9,16-23H2,1-5H3,(H,35,36).
What are the key properties of 2-(4-acetylanilino)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide?
2-(4-acetylanilino)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide has a molecular weight of 559.80 g/mol, XLogP of 7.39, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylanilino)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 10077773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).