2-[(Z)-1-(methylamino)prop-1-enyl]-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide

C30H49N5O — CID 71105522

IUPAC2-[(Z)-1-(methylamino)prop-1-enyl]-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
SMILESC/C=C(\NC)c1nc2ccc(C(=O)N(CCC(C)C)CCC(C)C)cc2n1CCCN1CCCCC1
InChIInChI=1S/C30H49N5O/c1-7-26(31-6)29-32-27-13-12-25(30(36)34(20-14-23(2)3)21-15-24(4)5)22-28(27)35(29)19-11-18-33-16-9-8-10-17-33/h7,12-13,22-24,31H,8-11,14-21H2,1-6H3/b26-7-
InChIKeyYJZYDOADYQRPIR-FFFWXYFFSA-N
MW495.76 g/mol
LogP6.03
Rot. Bonds13

About 2-[(Z)-1-(methylamino)prop-1-enyl]-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide

2-[(Z)-1-(methylamino)prop-1-enyl]-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide (PubChem CID 71105522) has the molecular formula C30H49N5O and a molecular weight of 495.76 g/mol. Its IUPAC name is 2-[(Z)-1-(methylamino)prop-1-enyl]-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[(Z)-1-(methylamino)prop-1-enyl]-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
PubChem CID71105522
Molecular FormulaC30H49N5O
Molecular Weight495.76 g/mol
Exact Mass495.39
IUPAC Name2-[(Z)-1-(methylamino)prop-1-enyl]-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
SMILESC/C=C(\NC)c1nc2ccc(C(=O)N(CCC(C)C)CCC(C)C)cc2n1CCCN1CCCCC1
InChIInChI=1S/C30H49N5O/c1-7-26(31-6)29-32-27-13-12-25(30(36)34(20-14-23(2)3)21-15-24(4)5)22-28(27)35(29)19-11-18-33-16-9-8-10-17-33/h7,12-13,22-24,31H,8-11,14-21H2,1-6H3/b26-7-
InChIKeyYJZYDOADYQRPIR-FFFWXYFFSA-N
XLogP6.03
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.76
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-(methylamino)prop-1-enyl]-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide?
The IUPAC name of 2-[(Z)-1-(methylamino)prop-1-enyl]-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide (CID 71105522) is 2-[(Z)-1-(methylamino)prop-1-enyl]-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[(Z)-1-(methylamino)prop-1-enyl]-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide?
The canonical SMILES for 2-[(Z)-1-(methylamino)prop-1-enyl]-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide is C/C=C(\NC)c1nc2ccc(C(=O)N(CCC(C)C)CCC(C)C)cc2n1CCCN1CCCCC1.
What is the InChIKey of 2-[(Z)-1-(methylamino)prop-1-enyl]-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide?
The InChIKey is YJZYDOADYQRPIR-FFFWXYFFSA-N. The full InChI is InChI=1S/C30H49N5O/c1-7-26(31-6)29-32-27-13-12-25(30(36)34(20-14-23(2)3)21-15-24(4)5)22-28(27)35(29)19-11-18-33-16-9-8-10-17-33/h7,12-13,22-24,31H,8-11,14-21H2,1-6H3/b26-7-.
What are the key properties of 2-[(Z)-1-(methylamino)prop-1-enyl]-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide?
2-[(Z)-1-(methylamino)prop-1-enyl]-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide has a molecular weight of 495.76 g/mol, XLogP of 6.03, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-(methylamino)prop-1-enyl]-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 71105522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).