N-[1-[4-[1-[(N-acetylanilino)methyl]cyclohexyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3-amino-3-phenylpropanamide

C37H46ClN5O3 — CID 70028577

About N-[1-[4-[1-[(N-acetylanilino)methyl]cyclohexyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3-amino-3-phenylpropanamide

N-[1-[4-[1-[(N-acetylanilino)methyl]cyclohexyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3-amino-3-phenylpropanamide (PubChem CID 70028577) has the molecular formula C37H46ClN5O3 and a molecular weight of 644.26 g/mol. Its IUPAC name is N-[1-[4-[1-[(N-acetylanilino)methyl]cyclohexyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3-amino-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[1-[4-[1-[(N-acetylanilino)methyl]cyclohexyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3-amino-3-phenylpropanamide
• PubChem CID: 70028577
• Molecular Formula: C37H46ClN5O3
• Molecular Weight: 644.26 g/mol
• Exact Mass: 643.33
• IUPAC Name: N-[1-[4-[1-[(N-acetylanilino)methyl]cyclohexyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3-amino-3-phenylpropanamide
• SMILES: CC(=O)N(CC1(N2CCN(C(=O)C(Cc3ccc(Cl)cc3)NC(=O)CC(N)c3ccccc3)CC2)CCCCC1)c1ccccc1
• InChI: InChI=1S/C37H46ClN5O3/c1-28(44)43(32-13-7-3-8-14-32)27-37(19-9-4-10-20-37)42-23-21-41(22-24-42)36(46)34(25-29-15-17-31(38)18-16-29)40-35(45)26-33(39)30-11-5-2-6-12-30/h2-3,5-8,11-18,33-34H,4,9-10,19-27,39H2,1H3,(H,40,45)
• InChIKey: VIIQYHDFPSEUJZ-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 98.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.26
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[1-[(N-acetylanilino)methyl]cyclohexyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3-amino-3-phenylpropanamide?

The IUPAC name of N-[1-[4-[1-[(N-acetylanilino)methyl]cyclohexyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3-amino-3-phenylpropanamide (CID 70028577) is N-[1-[4-[1-[(N-acetylanilino)methyl]cyclohexyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3-amino-3-phenylpropanamide.

What is the SMILES notation for N-[1-[4-[1-[(N-acetylanilino)methyl]cyclohexyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3-amino-3-phenylpropanamide?

The canonical SMILES for N-[1-[4-[1-[(N-acetylanilino)methyl]cyclohexyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3-amino-3-phenylpropanamide is CC(=O)N(CC1(N2CCN(C(=O)C(Cc3ccc(Cl)cc3)NC(=O)CC(N)c3ccccc3)CC2)CCCCC1)c1ccccc1.

What is the InChIKey of N-[1-[4-[1-[(N-acetylanilino)methyl]cyclohexyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3-amino-3-phenylpropanamide?

The InChIKey is VIIQYHDFPSEUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46ClN5O3/c1-28(44)43(32-13-7-3-8-14-32)27-37(19-9-4-10-20-37)42-23-21-41(22-24-42)36(46)34(25-29-15-17-31(38)18-16-29)40-35(45)26-33(39)30-11-5-2-6-12-30/h2-3,5-8,11-18,33-34H,4,9-10,19-27,39H2,1H3,(H,40,45).

What are the key properties of N-[1-[4-[1-[(N-acetylanilino)methyl]cyclohexyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3-amino-3-phenylpropanamide?

N-[1-[4-[1-[(N-acetylanilino)methyl]cyclohexyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3-amino-3-phenylpropanamide has a molecular weight of 644.26 g/mol, XLogP of 5.36, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[1-[(N-acetylanilino)methyl]cyclohexyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3-amino-3-phenylpropanamide is sourced from PubChem (CID 70028577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).