1-benzyl-N-[2-[methyl-[[4-(piperidin-1-ylmethyl)phenyl]methyl]amino]-2-oxoethyl]benzimidazole-2-carboxamide

C31H35N5O2 — CID 44579969

IUPAC1-benzyl-N-[2-[methyl-[[4-(piperidin-1-ylmethyl)phenyl]methyl]amino]-2-oxoethyl]benzimidazole-2-carboxamide
SMILESCN(Cc1ccc(CN2CCCCC2)cc1)C(=O)CNC(=O)c1nc2ccccc2n1Cc1ccccc1
InChIInChI=1S/C31H35N5O2/c1-34(21-25-14-16-26(17-15-25)22-35-18-8-3-9-19-35)29(37)20-32-31(38)30-33-27-12-6-7-13-28(27)36(30)23-24-10-4-2-5-11-24/h2,4-7,10-17H,3,8-9,18-23H2,1H3,(H,32,38)
InChIKeyRPJDNSHQYKDQRX-UHFFFAOYSA-N
MW509.65 g/mol
LogP4.46
Rot. Bonds9

About 1-benzyl-N-[2-[methyl-[[4-(piperidin-1-ylmethyl)phenyl]methyl]amino]-2-oxoethyl]benzimidazole-2-carboxamide

1-benzyl-N-[2-[methyl-[[4-(piperidin-1-ylmethyl)phenyl]methyl]amino]-2-oxoethyl]benzimidazole-2-carboxamide (PubChem CID 44579969) has the molecular formula C31H35N5O2 and a molecular weight of 509.65 g/mol. Its IUPAC name is 1-benzyl-N-[2-[methyl-[[4-(piperidin-1-ylmethyl)phenyl]methyl]amino]-2-oxoethyl]benzimidazole-2-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[2-[methyl-[[4-(piperidin-1-ylmethyl)phenyl]methyl]amino]-2-oxoethyl]benzimidazole-2-carboxamide
PubChem CID44579969
Molecular FormulaC31H35N5O2
Molecular Weight509.65 g/mol
Exact Mass509.28
IUPAC Name1-benzyl-N-[2-[methyl-[[4-(piperidin-1-ylmethyl)phenyl]methyl]amino]-2-oxoethyl]benzimidazole-2-carboxamide
SMILESCN(Cc1ccc(CN2CCCCC2)cc1)C(=O)CNC(=O)c1nc2ccccc2n1Cc1ccccc1
InChIInChI=1S/C31H35N5O2/c1-34(21-25-14-16-26(17-15-25)22-35-18-8-3-9-19-35)29(37)20-32-31(38)30-33-27-12-6-7-13-28(27)36(30)23-24-10-4-2-5-11-24/h2,4-7,10-17H,3,8-9,18-23H2,1H3,(H,32,38)
InChIKeyRPJDNSHQYKDQRX-UHFFFAOYSA-N
XLogP4.46
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[2-[methyl-[[4-(piperidin-1-ylmethyl)phenyl]methyl]amino]-2-oxoethyl]benzimidazole-2-carboxamide?
The IUPAC name of 1-benzyl-N-[2-[methyl-[[4-(piperidin-1-ylmethyl)phenyl]methyl]amino]-2-oxoethyl]benzimidazole-2-carboxamide (CID 44579969) is 1-benzyl-N-[2-[methyl-[[4-(piperidin-1-ylmethyl)phenyl]methyl]amino]-2-oxoethyl]benzimidazole-2-carboxamide.
What is the SMILES notation for 1-benzyl-N-[2-[methyl-[[4-(piperidin-1-ylmethyl)phenyl]methyl]amino]-2-oxoethyl]benzimidazole-2-carboxamide?
The canonical SMILES for 1-benzyl-N-[2-[methyl-[[4-(piperidin-1-ylmethyl)phenyl]methyl]amino]-2-oxoethyl]benzimidazole-2-carboxamide is CN(Cc1ccc(CN2CCCCC2)cc1)C(=O)CNC(=O)c1nc2ccccc2n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-N-[2-[methyl-[[4-(piperidin-1-ylmethyl)phenyl]methyl]amino]-2-oxoethyl]benzimidazole-2-carboxamide?
The InChIKey is RPJDNSHQYKDQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O2/c1-34(21-25-14-16-26(17-15-25)22-35-18-8-3-9-19-35)29(37)20-32-31(38)30-33-27-12-6-7-13-28(27)36(30)23-24-10-4-2-5-11-24/h2,4-7,10-17H,3,8-9,18-23H2,1H3,(H,32,38).
What are the key properties of 1-benzyl-N-[2-[methyl-[[4-(piperidin-1-ylmethyl)phenyl]methyl]amino]-2-oxoethyl]benzimidazole-2-carboxamide?
1-benzyl-N-[2-[methyl-[[4-(piperidin-1-ylmethyl)phenyl]methyl]amino]-2-oxoethyl]benzimidazole-2-carboxamide has a molecular weight of 509.65 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[2-[methyl-[[4-(piperidin-1-ylmethyl)phenyl]methyl]amino]-2-oxoethyl]benzimidazole-2-carboxamide is sourced from PubChem (CID 44579969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).