2-N-[[3-(aminomethyl)phenyl]methyl]-3-(4-tert-butylbenzoyl)-1-N-(3-methylphenyl)imidazolidine-1,2-dicarboxamide

C31H37N5O3 — CID 23853637

About 2-N-[[3-(aminomethyl)phenyl]methyl]-3-(4-tert-butylbenzoyl)-1-N-(3-methylphenyl)imidazolidine-1,2-dicarboxamide

2-N-[[3-(aminomethyl)phenyl]methyl]-3-(4-tert-butylbenzoyl)-1-N-(3-methylphenyl)imidazolidine-1,2-dicarboxamide (PubChem CID 23853637) has the molecular formula C31H37N5O3 and a molecular weight of 527.67 g/mol. Its IUPAC name is 2-N-[[3-(aminomethyl)phenyl]methyl]-3-(4-tert-butylbenzoyl)-1-N-(3-methylphenyl)imidazolidine-1,2-dicarboxamide.

Molecular Properties

• Compound Name: 2-N-[[3-(aminomethyl)phenyl]methyl]-3-(4-tert-butylbenzoyl)-1-N-(3-methylphenyl)imidazolidine-1,2-dicarboxamide
• PubChem CID: 23853637
• Molecular Formula: C31H37N5O3
• Molecular Weight: 527.67 g/mol
• Exact Mass: 527.29
• IUPAC Name: 2-N-[[3-(aminomethyl)phenyl]methyl]-3-(4-tert-butylbenzoyl)-1-N-(3-methylphenyl)imidazolidine-1,2-dicarboxamide
• SMILES: Cc1cccc(NC(=O)N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)C2C(=O)NCc2cccc(CN)c2)c1
• InChI: InChI=1S/C31H37N5O3/c1-21-7-5-10-26(17-21)34-30(39)36-16-15-35(29(38)24-11-13-25(14-12-24)31(2,3)4)28(36)27(37)33-20-23-9-6-8-22(18-23)19-32/h5-14,17-18,28H,15-16,19-20,32H2,1-4H3,(H,33,37)(H,34,39)
• InChIKey: RWEIIMDOCJLFJW-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 107.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.67
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-N-[[3-(aminomethyl)phenyl]methyl]-3-(4-tert-butylbenzoyl)-1-N-(3-methylphenyl)imidazolidine-1,2-dicarboxamide?

The IUPAC name of 2-N-[[3-(aminomethyl)phenyl]methyl]-3-(4-tert-butylbenzoyl)-1-N-(3-methylphenyl)imidazolidine-1,2-dicarboxamide (CID 23853637) is 2-N-[[3-(aminomethyl)phenyl]methyl]-3-(4-tert-butylbenzoyl)-1-N-(3-methylphenyl)imidazolidine-1,2-dicarboxamide.

What is the SMILES notation for 2-N-[[3-(aminomethyl)phenyl]methyl]-3-(4-tert-butylbenzoyl)-1-N-(3-methylphenyl)imidazolidine-1,2-dicarboxamide?

The canonical SMILES for 2-N-[[3-(aminomethyl)phenyl]methyl]-3-(4-tert-butylbenzoyl)-1-N-(3-methylphenyl)imidazolidine-1,2-dicarboxamide is Cc1cccc(NC(=O)N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)C2C(=O)NCc2cccc(CN)c2)c1.

What is the InChIKey of 2-N-[[3-(aminomethyl)phenyl]methyl]-3-(4-tert-butylbenzoyl)-1-N-(3-methylphenyl)imidazolidine-1,2-dicarboxamide?

The InChIKey is RWEIIMDOCJLFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O3/c1-21-7-5-10-26(17-21)34-30(39)36-16-15-35(29(38)24-11-13-25(14-12-24)31(2,3)4)28(36)27(37)33-20-23-9-6-8-22(18-23)19-32/h5-14,17-18,28H,15-16,19-20,32H2,1-4H3,(H,33,37)(H,34,39).

What are the key properties of 2-N-[[3-(aminomethyl)phenyl]methyl]-3-(4-tert-butylbenzoyl)-1-N-(3-methylphenyl)imidazolidine-1,2-dicarboxamide?

2-N-[[3-(aminomethyl)phenyl]methyl]-3-(4-tert-butylbenzoyl)-1-N-(3-methylphenyl)imidazolidine-1,2-dicarboxamide has a molecular weight of 527.67 g/mol, XLogP of 4.38, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[[3-(aminomethyl)phenyl]methyl]-3-(4-tert-butylbenzoyl)-1-N-(3-methylphenyl)imidazolidine-1,2-dicarboxamide is sourced from PubChem (CID 23853637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).