N-[2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]-2-(methylamino)acetamide

C28H33N5O — CID 139536060

IUPACN-[2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]-2-(methylamino)acetamide
SMILES[H]/N=c1/n(Cc2ccc(C)cc2)c2ccccc2n1C(CNC(=O)CNC)Cc1ccc(C)cc1
InChIInChI=1S/C28H33N5O/c1-20-8-12-22(13-9-20)16-24(17-31-27(34)18-30-3)33-26-7-5-4-6-25(26)32(28(33)29)19-23-14-10-21(2)11-15-23/h4-15,24,29-30H,16-19H2,1-3H3,(H,31,34)/b29-28-
InChIKeyDSIJIRQGZCFQOA-ZIADKAODSA-N
MW455.61 g/mol
LogP3.71
Rot. Bonds9

About N-[2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]-2-(methylamino)acetamide

N-[2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]-2-(methylamino)acetamide (PubChem CID 139536060) has the molecular formula C28H33N5O and a molecular weight of 455.61 g/mol. Its IUPAC name is N-[2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]-2-(methylamino)acetamide.

Molecular Properties

Compound NameN-[2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]-2-(methylamino)acetamide
PubChem CID139536060
Molecular FormulaC28H33N5O
Molecular Weight455.61 g/mol
Exact Mass455.27
IUPAC NameN-[2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]-2-(methylamino)acetamide
SMILES[H]/N=c1/n(Cc2ccc(C)cc2)c2ccccc2n1C(CNC(=O)CNC)Cc1ccc(C)cc1
InChIInChI=1S/C28H33N5O/c1-20-8-12-22(13-9-20)16-24(17-31-27(34)18-30-3)33-26-7-5-4-6-25(26)32(28(33)29)19-23-14-10-21(2)11-15-23/h4-15,24,29-30H,16-19H2,1-3H3,(H,31,34)/b29-28-
InChIKeyDSIJIRQGZCFQOA-ZIADKAODSA-N
XLogP3.71
TPSA74.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.61
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]-2-(methylamino)acetamide?
The IUPAC name of N-[2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]-2-(methylamino)acetamide (CID 139536060) is N-[2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]-2-(methylamino)acetamide.
What is the SMILES notation for N-[2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]-2-(methylamino)acetamide?
The canonical SMILES for N-[2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]-2-(methylamino)acetamide is [H]/N=c1/n(Cc2ccc(C)cc2)c2ccccc2n1C(CNC(=O)CNC)Cc1ccc(C)cc1.
What is the InChIKey of N-[2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]-2-(methylamino)acetamide?
The InChIKey is DSIJIRQGZCFQOA-ZIADKAODSA-N. The full InChI is InChI=1S/C28H33N5O/c1-20-8-12-22(13-9-20)16-24(17-31-27(34)18-30-3)33-26-7-5-4-6-25(26)32(28(33)29)19-23-14-10-21(2)11-15-23/h4-15,24,29-30H,16-19H2,1-3H3,(H,31,34)/b29-28-.
What are the key properties of N-[2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]-2-(methylamino)acetamide?
N-[2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]-2-(methylamino)acetamide has a molecular weight of 455.61 g/mol, XLogP of 3.71, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]-2-(methylamino)acetamide is sourced from PubChem (CID 139536060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).