2-[(4-chlorophenyl)methylamino]-1-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-3-phenylpropan-1-one

C27H32ClN3O — CID 143444454

IUPAC2-[(4-chlorophenyl)methylamino]-1-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-3-phenylpropan-1-one
SMILESC=C/C=C(\C=C)CN1CCN(C(=O)C(Cc2ccccc2)NCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H32ClN3O/c1-3-8-22(4-2)21-30-15-17-31(18-16-30)27(32)26(19-23-9-6-5-7-10-23)29-20-24-11-13-25(28)14-12-24/h3-14,26,29H,1-2,15-21H2/b22-8+
InChIKeyCBCNCHOEQZDDGJ-GZIVZEMBSA-N
MW450.03 g/mol
LogP4.48
Rot. Bonds10

About 2-[(4-chlorophenyl)methylamino]-1-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-3-phenylpropan-1-one

2-[(4-chlorophenyl)methylamino]-1-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-3-phenylpropan-1-one (PubChem CID 143444454) has the molecular formula C27H32ClN3O and a molecular weight of 450.03 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylamino]-1-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylamino]-1-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-3-phenylpropan-1-one
PubChem CID143444454
Molecular FormulaC27H32ClN3O
Molecular Weight450.03 g/mol
Exact Mass449.22
IUPAC Name2-[(4-chlorophenyl)methylamino]-1-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-3-phenylpropan-1-one
SMILESC=C/C=C(\C=C)CN1CCN(C(=O)C(Cc2ccccc2)NCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H32ClN3O/c1-3-8-22(4-2)21-30-15-17-31(18-16-30)27(32)26(19-23-9-6-5-7-10-23)29-20-24-11-13-25(28)14-12-24/h3-14,26,29H,1-2,15-21H2/b22-8+
InChIKeyCBCNCHOEQZDDGJ-GZIVZEMBSA-N
XLogP4.48
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.03
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-2-(1H-indol-5-ylmethylamino)-3-phenylpropan-1-one
CID 143444481
(2S)-2-amino-1-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-3-phenylpropan-1-one;ethane
CID 143444439
(2S)-2-(benzylamino)-1-(4-benzylpiperidin-1-yl)-3-phenylpropan-1-one
CID 67385330
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CID 59808312
4-chloro-N-[1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 112759974
(2S)-2-[(4-methoxyphenyl)methylamino]-3-phenyl-1-pyrrolidin-1-ylpropan-1-one
CID 770236
[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylcarbamic acid
CID 155024982
4-chloro-N-[(2S)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]benzenesulfonamide
CID 110347324
(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
N-[2-[4-[(2R)-3-(4-chlorophenyl)-2-[[4-(dimethylamino)phenyl]methylamino]propanoyl]piperazin-1-yl]phenyl]methanesulfonamide;molecular hydrogen
CID 158870377
2-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methylamino]-1-morpholin-4-yl-3-phenylpropan-1-one
CID 126786204
4-chloro-N-[1-oxo-1-(1-oxo-1,4-thiazinan-4-yl)-3-phenylpropan-2-yl]benzamide
CID 56571003

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylamino]-1-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 2-[(4-chlorophenyl)methylamino]-1-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-3-phenylpropan-1-one (CID 143444454) is 2-[(4-chlorophenyl)methylamino]-1-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methylamino]-1-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 2-[(4-chlorophenyl)methylamino]-1-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-3-phenylpropan-1-one is C=C/C=C(\C=C)CN1CCN(C(=O)C(Cc2ccccc2)NCc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[(4-chlorophenyl)methylamino]-1-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-3-phenylpropan-1-one?
The InChIKey is CBCNCHOEQZDDGJ-GZIVZEMBSA-N. The full InChI is InChI=1S/C27H32ClN3O/c1-3-8-22(4-2)21-30-15-17-31(18-16-30)27(32)26(19-23-9-6-5-7-10-23)29-20-24-11-13-25(28)14-12-24/h3-14,26,29H,1-2,15-21H2/b22-8+.
What are the key properties of 2-[(4-chlorophenyl)methylamino]-1-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-3-phenylpropan-1-one?
2-[(4-chlorophenyl)methylamino]-1-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-3-phenylpropan-1-one has a molecular weight of 450.03 g/mol, XLogP of 4.48, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylamino]-1-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 143444454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).