N-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)penta-2,4-dienamide

C32H36ClN3O4 — CID 154122262

IUPACN-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)penta-2,4-dienamide
SMILESCOc1cc(C=CC=CC(=O)NCCN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc(OC)c1O
InChIInChI=1S/C32H36ClN3O4/c1-39-28-22-24(23-29(40-2)32(28)38)8-6-7-11-30(37)34-16-17-35-18-20-36(21-19-35)31(25-9-4-3-5-10-25)26-12-14-27(33)15-13-26/h3-15,22-23,31,38H,16-21H2,1-2H3,(H,34,37)
InChIKeyDSRNHQNBJJUYDU-UHFFFAOYSA-N
MW562.11 g/mol
LogP5.16
Rot. Bonds11

About N-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)penta-2,4-dienamide

N-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)penta-2,4-dienamide (PubChem CID 154122262) has the molecular formula C32H36ClN3O4 and a molecular weight of 562.11 g/mol. Its IUPAC name is N-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)penta-2,4-dienamide.

Molecular Properties

Compound NameN-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)penta-2,4-dienamide
PubChem CID154122262
Molecular FormulaC32H36ClN3O4
Molecular Weight562.11 g/mol
Exact Mass561.24
IUPAC NameN-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)penta-2,4-dienamide
SMILESCOc1cc(C=CC=CC(=O)NCCN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc(OC)c1O
InChIInChI=1S/C32H36ClN3O4/c1-39-28-22-24(23-29(40-2)32(28)38)8-6-7-11-30(37)34-16-17-35-18-20-36(21-19-35)31(25-9-4-3-5-10-25)26-12-14-27(33)15-13-26/h3-15,22-23,31,38H,16-21H2,1-2H3,(H,34,37)
InChIKeyDSRNHQNBJJUYDU-UHFFFAOYSA-N
XLogP5.16
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.11
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-[(1E,3E)-5-(4-benzhydrylpiperazin-1-yl)penta-1,3-dienyl]-2,6-dimethoxyphenol
CID 21280912
(E)-N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 13362842
5-[4-[2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]ethoxy]-3-methoxyphenyl]penta-2,4-dienoic acid
CID 139715611
(2E,4E)-5-(4-hydroxy-3,5-dimethoxyphenyl)-N-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]penta-2,4-dienamide
CID 23046179
methyl (E)-4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]but-2-enoate
CID 66918015
N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(5-hydroxy-3-pyridinyl)prop-2-enamide
CID 54239321
N-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethyl]pyridine-4-carboxamide
CID 127026232
[4-[(1E,3E)-5-[2-(4-benzhydryloxypiperidin-1-yl)ethylamino]-5-oxopenta-1,3-dienyl]-2-methoxyphenyl] ethyl carbonate
CID 6439232
methyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate
CID 608480
1-(2-chloroethyl)-4-[(4-chlorophenyl)-phenylmethyl]piperazine
CID 19922955
ethyl 4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]butanoate
CID 54551430
1-[(R)-(4-chlorophenyl)-phenylmethyl]-4-propylpiperazine;1-[(4-chlorophenyl)-phenylmethyl]-4-propylpiperazine;ethane
CID 144798702

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)penta-2,4-dienamide?
The IUPAC name of N-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)penta-2,4-dienamide (CID 154122262) is N-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)penta-2,4-dienamide.
What is the SMILES notation for N-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)penta-2,4-dienamide?
The canonical SMILES for N-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)penta-2,4-dienamide is COc1cc(C=CC=CC(=O)NCCN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc(OC)c1O.
What is the InChIKey of N-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)penta-2,4-dienamide?
The InChIKey is DSRNHQNBJJUYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClN3O4/c1-39-28-22-24(23-29(40-2)32(28)38)8-6-7-11-30(37)34-16-17-35-18-20-36(21-19-35)31(25-9-4-3-5-10-25)26-12-14-27(33)15-13-26/h3-15,22-23,31,38H,16-21H2,1-2H3,(H,34,37).
What are the key properties of N-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)penta-2,4-dienamide?
N-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)penta-2,4-dienamide has a molecular weight of 562.11 g/mol, XLogP of 5.16, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)penta-2,4-dienamide is sourced from PubChem (CID 154122262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).