methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[[carbamoyl-[(4-ethylcyclohexyl)methyl]amino]methyl]-4-methylphenyl]-2,2-dimethylpropanoate

C32H48N4O3 — CID 145209894

About methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[[carbamoyl-[(4-ethylcyclohexyl)methyl]amino]methyl]-4-methylphenyl]-2,2-dimethylpropanoate

methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[[carbamoyl-[(4-ethylcyclohexyl)methyl]amino]methyl]-4-methylphenyl]-2,2-dimethylpropanoate (PubChem CID 145209894) has the molecular formula C32H48N4O3 and a molecular weight of 536.76 g/mol. Its IUPAC name is methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[[carbamoyl-[(4-ethylcyclohexyl)methyl]amino]methyl]-4-methylphenyl]-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[[carbamoyl-[(4-ethylcyclohexyl)methyl]amino]methyl]-4-methylphenyl]-2,2-dimethylpropanoate
• PubChem CID: 145209894
• Molecular Formula: C32H48N4O3
• Molecular Weight: 536.76 g/mol
• Exact Mass: 536.37
• IUPAC Name: methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[[carbamoyl-[(4-ethylcyclohexyl)methyl]amino]methyl]-4-methylphenyl]-2,2-dimethylpropanoate
• SMILES: CCC1CCC(CN(Cc2cc(C(c3ccc(NC)c(N)c3C)C(C)(C)C(=O)OC)ccc2C)C(N)=O)CC1
• InChI: InChI=1S/C32H48N4O3/c1-8-22-10-12-23(13-11-22)18-36(31(34)38)19-25-17-24(14-9-20(25)2)28(32(4,5)30(37)39-7)26-15-16-27(35-6)29(33)21(26)3/h9,14-17,22-23,28,35H,8,10-13,18-19,33H2,1-7H3,(H2,34,38)
• InChIKey: NKRWDTGOSICZLY-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 110.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.76
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[[carbamoyl-[(4-ethylcyclohexyl)methyl]amino]methyl]-4-methylphenyl]-2,2-dimethylpropanoate?

The IUPAC name of methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[[carbamoyl-[(4-ethylcyclohexyl)methyl]amino]methyl]-4-methylphenyl]-2,2-dimethylpropanoate (CID 145209894) is methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[[carbamoyl-[(4-ethylcyclohexyl)methyl]amino]methyl]-4-methylphenyl]-2,2-dimethylpropanoate.

What is the SMILES notation for methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[[carbamoyl-[(4-ethylcyclohexyl)methyl]amino]methyl]-4-methylphenyl]-2,2-dimethylpropanoate?

The canonical SMILES for methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[[carbamoyl-[(4-ethylcyclohexyl)methyl]amino]methyl]-4-methylphenyl]-2,2-dimethylpropanoate is CCC1CCC(CN(Cc2cc(C(c3ccc(NC)c(N)c3C)C(C)(C)C(=O)OC)ccc2C)C(N)=O)CC1.

What is the InChIKey of methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[[carbamoyl-[(4-ethylcyclohexyl)methyl]amino]methyl]-4-methylphenyl]-2,2-dimethylpropanoate?

The InChIKey is NKRWDTGOSICZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N4O3/c1-8-22-10-12-23(13-11-22)18-36(31(34)38)19-25-17-24(14-9-20(25)2)28(32(4,5)30(37)39-7)26-15-16-27(35-6)29(33)21(26)3/h9,14-17,22-23,28,35H,8,10-13,18-19,33H2,1-7H3,(H2,34,38).

What are the key properties of methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[[carbamoyl-[(4-ethylcyclohexyl)methyl]amino]methyl]-4-methylphenyl]-2,2-dimethylpropanoate?

methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[[carbamoyl-[(4-ethylcyclohexyl)methyl]amino]methyl]-4-methylphenyl]-2,2-dimethylpropanoate has a molecular weight of 536.76 g/mol, XLogP of 6.36, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[[carbamoyl-[(4-ethylcyclohexyl)methyl]amino]methyl]-4-methylphenyl]-2,2-dimethylpropanoate is sourced from PubChem (CID 145209894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).