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

C24H27ClN4O3 — CID 22241100

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

2-[3-carbamimidoyl-N-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]anilino]acetic acid;hydrochloride (PubChem CID 22241100) has the molecular formula C24H27ClN4O3 and a molecular weight of 454.96 g/mol. Its IUPAC name is 2-[3-carbamimidoyl-N-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]anilino]acetic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-[3-carbamimidoyl-N-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]anilino]acetic acid;hydrochloride
• PubChem CID: 22241100
• Molecular Formula: C24H27ClN4O3
• Molecular Weight: 454.96 g/mol
• Exact Mass: 454.18
• IUPAC Name: 2-[3-carbamimidoyl-N-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]anilino]acetic acid;hydrochloride
• SMILES: Cl.[H]/N=C(\N)c1cccc(N(CC#Cc2ccc(C(=O)N3CCCC3)c(C)c2)CC(=O)O)c1
• InChI: InChI=1S/C24H26N4O3.ClH/c1-17-14-18(9-10-21(17)24(31)27-11-2-3-12-27)6-5-13-28(16-22(29)30)20-8-4-7-19(15-20)23(25)26;/h4,7-10,14-15H,2-3,11-13,16H2,1H3,(H3,25,26)(H,29,30);1H
• InChIKey: SNGZSOIWZFEWRO-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 110.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.96
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 2-[3-carbamimidoyl-N-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]anilino]acetic acid;hydrochloride (CID 22241100) is 2-[3-carbamimidoyl-N-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]anilino]acetic acid;hydrochloride.

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

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

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

The InChIKey is SNGZSOIWZFEWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3.ClH/c1-17-14-18(9-10-21(17)24(31)27-11-2-3-12-27)6-5-13-28(16-22(29)30)20-8-4-7-19(15-20)23(25)26;/h4,7-10,14-15H,2-3,11-13,16H2,1H3,(H3,25,26)(H,29,30);1H.

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

2-[3-carbamimidoyl-N-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]anilino]acetic acid;hydrochloride has a molecular weight of 454.96 g/mol, XLogP of 2.88, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-carbamimidoyl-N-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]anilino]acetic acid;hydrochloride is sourced from PubChem (CID 22241100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).