3-(4-benzhydrylpiperazin-1-yl)-N'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]propanehydrazide

C29H31ClN4O2 — CID 6109897

IUPAC3-(4-benzhydrylpiperazin-1-yl)-N'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]propanehydrazide
SMILESO=C(/C=C/c1ccccc1Cl)NNC(=O)CCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H31ClN4O2/c30-26-14-8-7-9-23(26)15-16-27(35)31-32-28(36)17-18-33-19-21-34(22-20-33)29(24-10-3-1-4-11-24)25-12-5-2-6-13-25/h1-16,29H,17-22H2,(H,31,35)(H,32,36)/b16-15+
InChIKeyQKANOCUVLMERSJ-FOCLMDBBSA-N
MW503.05 g/mol
LogP4.30
Rot. Bonds8

About 3-(4-benzhydrylpiperazin-1-yl)-N'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]propanehydrazide

3-(4-benzhydrylpiperazin-1-yl)-N'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]propanehydrazide (PubChem CID 6109897) has the molecular formula C29H31ClN4O2 and a molecular weight of 503.05 g/mol. Its IUPAC name is 3-(4-benzhydrylpiperazin-1-yl)-N'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]propanehydrazide.

Molecular Properties

Compound Name3-(4-benzhydrylpiperazin-1-yl)-N'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]propanehydrazide
PubChem CID6109897
Molecular FormulaC29H31ClN4O2
Molecular Weight503.05 g/mol
Exact Mass502.21
IUPAC Name3-(4-benzhydrylpiperazin-1-yl)-N'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]propanehydrazide
SMILESO=C(/C=C/c1ccccc1Cl)NNC(=O)CCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H31ClN4O2/c30-26-14-8-7-9-23(26)15-16-27(35)31-32-28(36)17-18-33-19-21-34(22-20-33)29(24-10-3-1-4-11-24)25-12-5-2-6-13-25/h1-16,29H,17-22H2,(H,31,35)(H,32,36)/b16-15+
InChIKeyQKANOCUVLMERSJ-FOCLMDBBSA-N
XLogP4.30
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.05
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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'-[2-(3,4-dichlorophenyl)acetyl]propanehydrazide
CID 5112014
(E)-N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-3-(2-chlorophenyl)prop-2-enamide
CID 6235037
3-(4-benzhydrylpiperazin-1-yl)-N-propan-2-ylpropanamide
CID 33177312
N'-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-3-(4-phenylpiperazin-1-yl)propanehydrazide
CID 7551049
3-(4-benzhydrylpiperazin-1-yl)-N-[(Z)-(4-chlorophenyl)methylideneamino]propanamide
CID 6021675
3-morpholin-4-yl-N'-(3-phenylprop-2-enoyl)propanehydrazide;hydrochloride
CID 73242622
1-benzhydryl-4-(2-piperidin-1-ylethyl)piperazine;oxalic acid
CID 71411854
3-(4-benzhydrylpiperazin-1-yl)-1-(3-methylphenyl)propan-1-one
CID 15645947
4-[4-[(R)-(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]butanoic acid
CID 124564536
6-(4-benzhydrylpiperazin-1-yl)-N-hydroxyhexanamide;formamide
CID 145193842
(E)-3-(2-chlorophenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]prop-2-enamide
CID 34999381
3-(2-chlorophenyl)-N-(1-phenylethylcarbamothioyl)prop-2-enamide
CID 4508709

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzhydrylpiperazin-1-yl)-N'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]propanehydrazide?
The IUPAC name of 3-(4-benzhydrylpiperazin-1-yl)-N'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]propanehydrazide (CID 6109897) is 3-(4-benzhydrylpiperazin-1-yl)-N'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]propanehydrazide.
What is the SMILES notation for 3-(4-benzhydrylpiperazin-1-yl)-N'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]propanehydrazide?
The canonical SMILES for 3-(4-benzhydrylpiperazin-1-yl)-N'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]propanehydrazide is O=C(/C=C/c1ccccc1Cl)NNC(=O)CCN1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 3-(4-benzhydrylpiperazin-1-yl)-N'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]propanehydrazide?
The InChIKey is QKANOCUVLMERSJ-FOCLMDBBSA-N. The full InChI is InChI=1S/C29H31ClN4O2/c30-26-14-8-7-9-23(26)15-16-27(35)31-32-28(36)17-18-33-19-21-34(22-20-33)29(24-10-3-1-4-11-24)25-12-5-2-6-13-25/h1-16,29H,17-22H2,(H,31,35)(H,32,36)/b16-15+.
What are the key properties of 3-(4-benzhydrylpiperazin-1-yl)-N'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]propanehydrazide?
3-(4-benzhydrylpiperazin-1-yl)-N'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]propanehydrazide has a molecular weight of 503.05 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzhydrylpiperazin-1-yl)-N'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]propanehydrazide is sourced from PubChem (CID 6109897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).