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

C27H31N5O — CID 139536130

IUPAC2-amino-N-[2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]acetamide
SMILES[H]/N=c1/n(Cc2ccc(C)cc2)c2ccccc2n1C(CNC(=O)CN)Cc1ccc(C)cc1
InChIInChI=1S/C27H31N5O/c1-19-7-11-21(12-8-19)15-23(17-30-26(33)16-28)32-25-6-4-3-5-24(25)31(27(32)29)18-22-13-9-20(2)10-14-22/h3-14,23,29H,15-18,28H2,1-2H3,(H,30,33)/b29-27-
InChIKeyDQDAJSDMYXIHME-OHYPFYFLSA-N
MW441.58 g/mol
LogP3.45
Rot. Bonds8

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

2-amino-N-[2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]acetamide (PubChem CID 139536130) has the molecular formula C27H31N5O and a molecular weight of 441.58 g/mol. Its IUPAC name is 2-amino-N-[2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]acetamide.

Molecular Properties

Compound Name2-amino-N-[2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]acetamide
PubChem CID139536130
Molecular FormulaC27H31N5O
Molecular Weight441.58 g/mol
Exact Mass441.25
IUPAC Name2-amino-N-[2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]acetamide
SMILES[H]/N=c1/n(Cc2ccc(C)cc2)c2ccccc2n1C(CNC(=O)CN)Cc1ccc(C)cc1
InChIInChI=1S/C27H31N5O/c1-19-7-11-21(12-8-19)15-23(17-30-26(33)16-28)32-25-6-4-3-5-24(25)31(27(32)29)18-22-13-9-20(2)10-14-22/h3-14,23,29H,15-18,28H2,1-2H3,(H,30,33)/b29-27-
InChIKeyDQDAJSDMYXIHME-OHYPFYFLSA-N
XLogP3.45
TPSA88.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]acetamide?
The IUPAC name of 2-amino-N-[2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]acetamide (CID 139536130) is 2-amino-N-[2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]acetamide.
What is the SMILES notation for 2-amino-N-[2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]acetamide?
The canonical SMILES for 2-amino-N-[2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]acetamide is [H]/N=c1/n(Cc2ccc(C)cc2)c2ccccc2n1C(CNC(=O)CN)Cc1ccc(C)cc1.
What is the InChIKey of 2-amino-N-[2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]acetamide?
The InChIKey is DQDAJSDMYXIHME-OHYPFYFLSA-N. The full InChI is InChI=1S/C27H31N5O/c1-19-7-11-21(12-8-19)15-23(17-30-26(33)16-28)32-25-6-4-3-5-24(25)31(27(32)29)18-22-13-9-20(2)10-14-22/h3-14,23,29H,15-18,28H2,1-2H3,(H,30,33)/b29-27-.
What are the key properties of 2-amino-N-[2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]acetamide?
2-amino-N-[2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]acetamide has a molecular weight of 441.58 g/mol, XLogP of 3.45, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-[2-imino-3-[(4-methylphenyl)methyl]benzimidazol-1-yl]-3-(4-methylphenyl)propyl]acetamide is sourced from PubChem (CID 139536130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).