4-amino-3-(cyclopropyliminomethyl)-N-[2-[6-(2,3-dichlorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-5-methoxybenzamide

C34H34Cl2N4O3 — CID 169264829

About 4-amino-3-(cyclopropyliminomethyl)-N-[2-[6-(2,3-dichlorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-5-methoxybenzamide

4-amino-3-(cyclopropyliminomethyl)-N-[2-[6-(2,3-dichlorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-5-methoxybenzamide (PubChem CID 169264829) has the molecular formula C34H34Cl2N4O3 and a molecular weight of 617.58 g/mol. Its IUPAC name is 4-amino-3-(cyclopropyliminomethyl)-N-[2-[6-(2,3-dichlorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-5-methoxybenzamide.

Molecular Properties

• Compound Name: 4-amino-3-(cyclopropyliminomethyl)-N-[2-[6-(2,3-dichlorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-5-methoxybenzamide
• PubChem CID: 169264829
• Molecular Formula: C34H34Cl2N4O3
• Molecular Weight: 617.58 g/mol
• Exact Mass: 616.20
• IUPAC Name: 4-amino-3-(cyclopropyliminomethyl)-N-[2-[6-(2,3-dichlorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-5-methoxybenzamide
• SMILES: COc1cc(C(=O)NCC(c2ccccc2)c2cc(C(C)(C)O)cc(-c3cccc(Cl)c3Cl)n2)cc(/C=N/C2CC2)c1N
• InChI: InChI=1S/C34H34Cl2N4O3/c1-34(2,42)23-16-28(25-10-7-11-27(35)31(25)36)40-29(17-23)26(20-8-5-4-6-9-20)19-39-33(41)21-14-22(18-38-24-12-13-24)32(37)30(15-21)43-3/h4-11,14-18,24,26,42H,12-13,19,37H2,1-3H3,(H,39,41)/b38-18+
• InChIKey: QXMQCRVETPWGRY-CDLBOOTPSA-N
• XLogP: 7.02
• TPSA: 109.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.58
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(cyclopropyliminomethyl)-N-[2-[6-(2,3-dichlorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-5-methoxybenzamide?

The IUPAC name of 4-amino-3-(cyclopropyliminomethyl)-N-[2-[6-(2,3-dichlorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-5-methoxybenzamide (CID 169264829) is 4-amino-3-(cyclopropyliminomethyl)-N-[2-[6-(2,3-dichlorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-5-methoxybenzamide.

What is the SMILES notation for 4-amino-3-(cyclopropyliminomethyl)-N-[2-[6-(2,3-dichlorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-5-methoxybenzamide?

The canonical SMILES for 4-amino-3-(cyclopropyliminomethyl)-N-[2-[6-(2,3-dichlorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-5-methoxybenzamide is COc1cc(C(=O)NCC(c2ccccc2)c2cc(C(C)(C)O)cc(-c3cccc(Cl)c3Cl)n2)cc(/C=N/C2CC2)c1N.

What is the InChIKey of 4-amino-3-(cyclopropyliminomethyl)-N-[2-[6-(2,3-dichlorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-5-methoxybenzamide?

The InChIKey is QXMQCRVETPWGRY-CDLBOOTPSA-N. The full InChI is InChI=1S/C34H34Cl2N4O3/c1-34(2,42)23-16-28(25-10-7-11-27(35)31(25)36)40-29(17-23)26(20-8-5-4-6-9-20)19-39-33(41)21-14-22(18-38-24-12-13-24)32(37)30(15-21)43-3/h4-11,14-18,24,26,42H,12-13,19,37H2,1-3H3,(H,39,41)/b38-18+.

What are the key properties of 4-amino-3-(cyclopropyliminomethyl)-N-[2-[6-(2,3-dichlorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-5-methoxybenzamide?

4-amino-3-(cyclopropyliminomethyl)-N-[2-[6-(2,3-dichlorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-5-methoxybenzamide has a molecular weight of 617.58 g/mol, XLogP of 7.02, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-(cyclopropyliminomethyl)-N-[2-[6-(2,3-dichlorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-5-methoxybenzamide is sourced from PubChem (CID 169264829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).