N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide

C27H26Cl3N3O2 — CID 3573638

About N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide

N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide (PubChem CID 3573638) has the molecular formula C27H26Cl3N3O2 and a molecular weight of 530.88 g/mol. Its IUPAC name is N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
• PubChem CID: 3573638
• Molecular Formula: C27H26Cl3N3O2
• Molecular Weight: 530.88 g/mol
• Exact Mass: 529.11
• IUPAC Name: N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
• SMILES: COc1c(Cl)cc(Cl)cc1C=CC(=O)Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1
• InChI: InChI=1S/C27H26Cl3N3O2/c1-35-27-19(16-21(28)17-25(27)30)6-11-26(34)31-22-7-9-23(10-8-22)33-14-12-32(13-15-33)18-20-4-2-3-5-24(20)29/h2-11,16-17H,12-15,18H2,1H3,(H,31,34)
• InChIKey: FUCDIFRFGATAQH-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.88
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide?

The IUPAC name of N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide (CID 3573638) is N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide.

What is the SMILES notation for N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide?

The canonical SMILES for N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide is COc1c(Cl)cc(Cl)cc1C=CC(=O)Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1.

What is the InChIKey of N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide?

The InChIKey is FUCDIFRFGATAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl3N3O2/c1-35-27-19(16-21(28)17-25(27)30)6-11-26(34)31-22-7-9-23(10-8-22)33-14-12-32(13-15-33)18-20-4-2-3-5-24(20)29/h2-11,16-17H,12-15,18H2,1H3,(H,31,34).

What are the key properties of N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide?

N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide has a molecular weight of 530.88 g/mol, XLogP of 6.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 3573638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).