3-(4-benzhydrylpiperazin-1-yl)-N-[(Z)-(4-chlorophenyl)methylideneamino]propanamide

C27H29ClN4O — CID 6021675

IUPAC3-(4-benzhydrylpiperazin-1-yl)-N-[(Z)-(4-chlorophenyl)methylideneamino]propanamide
SMILESO=C(CCN1CCN(C(c2ccccc2)c2ccccc2)CC1)N/N=C\c1ccc(Cl)cc1
InChIInChI=1S/C27H29ClN4O/c28-25-13-11-22(12-14-25)21-29-30-26(33)15-16-31-17-19-32(20-18-31)27(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-14,21,27H,15-20H2,(H,30,33)/b29-21-
InChIKeyZPZYUQSCJAYZOB-ANYBSYGZSA-N
MW461.01 g/mol
LogP4.59
Rot. Bonds8

About 3-(4-benzhydrylpiperazin-1-yl)-N-[(Z)-(4-chlorophenyl)methylideneamino]propanamide

3-(4-benzhydrylpiperazin-1-yl)-N-[(Z)-(4-chlorophenyl)methylideneamino]propanamide (PubChem CID 6021675) has the molecular formula C27H29ClN4O and a molecular weight of 461.01 g/mol. Its IUPAC name is 3-(4-benzhydrylpiperazin-1-yl)-N-[(Z)-(4-chlorophenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(4-benzhydrylpiperazin-1-yl)-N-[(Z)-(4-chlorophenyl)methylideneamino]propanamide
PubChem CID6021675
Molecular FormulaC27H29ClN4O
Molecular Weight461.01 g/mol
Exact Mass460.20
IUPAC Name3-(4-benzhydrylpiperazin-1-yl)-N-[(Z)-(4-chlorophenyl)methylideneamino]propanamide
SMILESO=C(CCN1CCN(C(c2ccccc2)c2ccccc2)CC1)N/N=C\c1ccc(Cl)cc1
InChIInChI=1S/C27H29ClN4O/c28-25-13-11-22(12-14-25)21-29-30-26(33)15-16-31-17-19-32(20-18-31)27(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-14,21,27H,15-20H2,(H,30,33)/b29-21-
InChIKeyZPZYUQSCJAYZOB-ANYBSYGZSA-N
XLogP4.59
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.01
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(5-iodofuran-2-yl)methylideneamino]propanamide
CID 146025204
3-(4-benzhydrylpiperazin-1-yl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]propanamide
CID 3393438
3-(4-benzhydrylpiperazin-1-yl)-N-(furan-2-ylmethylideneamino)propanamide
CID 3393441
3-(4-benzhydrylpiperazin-1-yl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide
CID 135909189
N-(benzylideneamino)-3-(4-phenylpiperazin-1-yl)propanamide
CID 2692809
N-[(3-chlorophenyl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide
CID 2477195
3-(4-benzylpiperazin-1-yl)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]propanamide
CID 136714219
3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(1,2-diphenylindol-3-yl)methylideneamino]propanamide
CID 146025202
N-[(4-fluorophenyl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide
CID 2692829
3-(4-benzhydrylpiperazin-1-yl)-N-propan-2-ylpropanamide
CID 33177312
N-[(Z)-(4-methylphenyl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide
CID 5407042
N-[(Z)-(4-chlorophenyl)methylideneamino]-2-phenyl-2-piperidin-1-ylacetamide
CID 6044072

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzhydrylpiperazin-1-yl)-N-[(Z)-(4-chlorophenyl)methylideneamino]propanamide?
The IUPAC name of 3-(4-benzhydrylpiperazin-1-yl)-N-[(Z)-(4-chlorophenyl)methylideneamino]propanamide (CID 6021675) is 3-(4-benzhydrylpiperazin-1-yl)-N-[(Z)-(4-chlorophenyl)methylideneamino]propanamide.
What is the SMILES notation for 3-(4-benzhydrylpiperazin-1-yl)-N-[(Z)-(4-chlorophenyl)methylideneamino]propanamide?
The canonical SMILES for 3-(4-benzhydrylpiperazin-1-yl)-N-[(Z)-(4-chlorophenyl)methylideneamino]propanamide is O=C(CCN1CCN(C(c2ccccc2)c2ccccc2)CC1)N/N=C\c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-benzhydrylpiperazin-1-yl)-N-[(Z)-(4-chlorophenyl)methylideneamino]propanamide?
The InChIKey is ZPZYUQSCJAYZOB-ANYBSYGZSA-N. The full InChI is InChI=1S/C27H29ClN4O/c28-25-13-11-22(12-14-25)21-29-30-26(33)15-16-31-17-19-32(20-18-31)27(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-14,21,27H,15-20H2,(H,30,33)/b29-21-.
What are the key properties of 3-(4-benzhydrylpiperazin-1-yl)-N-[(Z)-(4-chlorophenyl)methylideneamino]propanamide?
3-(4-benzhydrylpiperazin-1-yl)-N-[(Z)-(4-chlorophenyl)methylideneamino]propanamide has a molecular weight of 461.01 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzhydrylpiperazin-1-yl)-N-[(Z)-(4-chlorophenyl)methylideneamino]propanamide is sourced from PubChem (CID 6021675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).