methyl 3-[[3-carbamimidoyl-N-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]anilino]methyl]benzoate;hydrochloride

C31H33ClN4O3 — CID 22241135

About methyl 3-[[3-carbamimidoyl-N-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]anilino]methyl]benzoate;hydrochloride

methyl 3-[[3-carbamimidoyl-N-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]anilino]methyl]benzoate;hydrochloride (PubChem CID 22241135) has the molecular formula C31H33ClN4O3 and a molecular weight of 545.08 g/mol. Its IUPAC name is methyl 3-[[3-carbamimidoyl-N-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]anilino]methyl]benzoate;hydrochloride.

Molecular Properties

• Compound Name: methyl 3-[[3-carbamimidoyl-N-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]anilino]methyl]benzoate;hydrochloride
• PubChem CID: 22241135
• Molecular Formula: C31H33ClN4O3
• Molecular Weight: 545.08 g/mol
• Exact Mass: 544.22
• IUPAC Name: methyl 3-[[3-carbamimidoyl-N-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]anilino]methyl]benzoate;hydrochloride
• SMILES: Cl.[H]/N=C(\N)c1cccc(N(CC#Cc2ccc(C(=O)N3CCCC3)c(C)c2)Cc2cccc(C(=O)OC)c2)c1
• InChI: InChI=1S/C31H32N4O3.ClH/c1-22-18-23(13-14-28(22)30(36)34-15-3-4-16-34)9-7-17-35(27-12-6-10-25(20-27)29(32)33)21-24-8-5-11-26(19-24)31(37)38-2;/h5-6,8,10-14,18-20H,3-4,15-17,21H2,1-2H3,(H3,32,33);1H
• InChIKey: UIMQMICPOCLHHL-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 99.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.08
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-carbamimidoyl-N-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]anilino]methyl]benzoate;hydrochloride?

The IUPAC name of methyl 3-[[3-carbamimidoyl-N-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]anilino]methyl]benzoate;hydrochloride (CID 22241135) is methyl 3-[[3-carbamimidoyl-N-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]anilino]methyl]benzoate;hydrochloride.

What is the SMILES notation for methyl 3-[[3-carbamimidoyl-N-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]anilino]methyl]benzoate;hydrochloride?

The canonical SMILES for methyl 3-[[3-carbamimidoyl-N-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]anilino]methyl]benzoate;hydrochloride is Cl.[H]/N=C(\N)c1cccc(N(CC#Cc2ccc(C(=O)N3CCCC3)c(C)c2)Cc2cccc(C(=O)OC)c2)c1.

What is the InChIKey of methyl 3-[[3-carbamimidoyl-N-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]anilino]methyl]benzoate;hydrochloride?

The InChIKey is UIMQMICPOCLHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O3.ClH/c1-22-18-23(13-14-28(22)30(36)34-15-3-4-16-34)9-7-17-35(27-12-6-10-25(20-27)29(32)33)21-24-8-5-11-26(19-24)31(37)38-2;/h5-6,8,10-14,18-20H,3-4,15-17,21H2,1-2H3,(H3,32,33);1H.

What are the key properties of methyl 3-[[3-carbamimidoyl-N-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]anilino]methyl]benzoate;hydrochloride?

methyl 3-[[3-carbamimidoyl-N-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]anilino]methyl]benzoate;hydrochloride has a molecular weight of 545.08 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[3-carbamimidoyl-N-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]anilino]methyl]benzoate;hydrochloride is sourced from PubChem (CID 22241135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).