acetic acid;N-[[4-carbamimidoyl-2-[[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]amino]phenyl]methyl]-3-chlorobenzamide

C25H33ClN6O4 — CID 11634949

About acetic acid;N-[[4-carbamimidoyl-2-[[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]amino]phenyl]methyl]-3-chlorobenzamide

acetic acid;N-[[4-carbamimidoyl-2-[[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]amino]phenyl]methyl]-3-chlorobenzamide (PubChem CID 11634949) has the molecular formula C25H33ClN6O4 and a molecular weight of 517.03 g/mol. Its IUPAC name is acetic acid;N-[[4-carbamimidoyl-2-[[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]amino]phenyl]methyl]-3-chlorobenzamide.

Molecular Properties

• Compound Name: acetic acid;N-[[4-carbamimidoyl-2-[[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]amino]phenyl]methyl]-3-chlorobenzamide
• PubChem CID: 11634949
• Molecular Formula: C25H33ClN6O4
• Molecular Weight: 517.03 g/mol
• Exact Mass: 516.23
• IUPAC Name: acetic acid;N-[[4-carbamimidoyl-2-[[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]amino]phenyl]methyl]-3-chlorobenzamide
• SMILES: CC(=O)O.[H]/N=C(\N)c1ccc(CNC(=O)c2cccc(Cl)c2)c(NCC(=O)NC2CCN(C)CC2)c1
• InChI: InChI=1S/C23H29ClN6O2.C2H4O2/c1-30-9-7-19(8-10-30)29-21(31)14-27-20-12-15(22(25)26)5-6-17(20)13-28-23(32)16-3-2-4-18(24)11-16;1-2(3)4/h2-6,11-12,19,27H,7-10,13-14H2,1H3,(H3,25,26)(H,28,32)(H,29,31);1H3,(H,3,4)
• InChIKey: IOJFXWFNTKBGRS-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 160.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.03
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetic acid;N-[[4-carbamimidoyl-2-[[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]amino]phenyl]methyl]-3-chlorobenzamide?

The IUPAC name of acetic acid;N-[[4-carbamimidoyl-2-[[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]amino]phenyl]methyl]-3-chlorobenzamide (CID 11634949) is acetic acid;N-[[4-carbamimidoyl-2-[[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]amino]phenyl]methyl]-3-chlorobenzamide.

What is the SMILES notation for acetic acid;N-[[4-carbamimidoyl-2-[[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]amino]phenyl]methyl]-3-chlorobenzamide?

The canonical SMILES for acetic acid;N-[[4-carbamimidoyl-2-[[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]amino]phenyl]methyl]-3-chlorobenzamide is CC(=O)O.[H]/N=C(\N)c1ccc(CNC(=O)c2cccc(Cl)c2)c(NCC(=O)NC2CCN(C)CC2)c1.

What is the InChIKey of acetic acid;N-[[4-carbamimidoyl-2-[[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]amino]phenyl]methyl]-3-chlorobenzamide?

The InChIKey is IOJFXWFNTKBGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN6O2.C2H4O2/c1-30-9-7-19(8-10-30)29-21(31)14-27-20-12-15(22(25)26)5-6-17(20)13-28-23(32)16-3-2-4-18(24)11-16;1-2(3)4/h2-6,11-12,19,27H,7-10,13-14H2,1H3,(H3,25,26)(H,28,32)(H,29,31);1H3,(H,3,4).

What are the key properties of acetic acid;N-[[4-carbamimidoyl-2-[[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]amino]phenyl]methyl]-3-chlorobenzamide?

acetic acid;N-[[4-carbamimidoyl-2-[[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]amino]phenyl]methyl]-3-chlorobenzamide has a molecular weight of 517.03 g/mol, XLogP of 2.27, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;N-[[4-carbamimidoyl-2-[[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]amino]phenyl]methyl]-3-chlorobenzamide is sourced from PubChem (CID 11634949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).