(1Z)-1-amino-1-[2-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]iminocyclopentylidene]propan-2-one

C21H27ClN4O2 — CID 146644435

IUPAC(1Z)-1-amino-1-[2-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]iminocyclopentylidene]propan-2-one
SMILESCC(=O)/C(N)=C1\CCC\C1=N/CC(=O)N1CCN(c2cccc(Cl)c2C)CC1
InChIInChI=1S/C21H27ClN4O2/c1-14-17(22)6-4-8-19(14)25-9-11-26(12-10-25)20(28)13-24-18-7-3-5-16(18)21(23)15(2)27/h4,6,8H,3,5,7,9-13,23H2,1-2H3/b21-16-,24-18+
InChIKeyANIPDYNRSOBELV-UDFHPTJMSA-N
MW402.93 g/mol
LogP2.72
Rot. Bonds4

About (1Z)-1-amino-1-[2-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]iminocyclopentylidene]propan-2-one

(1Z)-1-amino-1-[2-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]iminocyclopentylidene]propan-2-one (PubChem CID 146644435) has the molecular formula C21H27ClN4O2 and a molecular weight of 402.93 g/mol. Its IUPAC name is (1Z)-1-amino-1-[2-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]iminocyclopentylidene]propan-2-one.

Molecular Properties

Compound Name(1Z)-1-amino-1-[2-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]iminocyclopentylidene]propan-2-one
PubChem CID146644435
Molecular FormulaC21H27ClN4O2
Molecular Weight402.93 g/mol
Exact Mass402.18
IUPAC Name(1Z)-1-amino-1-[2-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]iminocyclopentylidene]propan-2-one
SMILESCC(=O)/C(N)=C1\CCC\C1=N/CC(=O)N1CCN(c2cccc(Cl)c2C)CC1
InChIInChI=1S/C21H27ClN4O2/c1-14-17(22)6-4-8-19(14)25-9-11-26(12-10-25)20(28)13-24-18-7-3-5-16(18)21(23)15(2)27/h4,6,8H,3,5,7,9-13,23H2,1-2H3/b21-16-,24-18+
InChIKeyANIPDYNRSOBELV-UDFHPTJMSA-N
XLogP2.72
TPSA79.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 113076702
1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 113076732
2-[2-[4-(3-chloro-2-methylphenyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanylacetamide
CID 154834833
[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-(4-chlorophenyl)methanone
CID 113076731
2-(2,6-dichlorophenyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 2669186
[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 113076730
4-(3-chloro-2-methylphenyl)-N-phenylpiperazine-1-carboxamide
CID 113076745
1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-(6,7-dihydro-5H-furo[3,2-g]chromen-3-yl)ethanone
CID 174727624
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione
CID 18073226
[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-(2-methoxypyrimidin-5-yl)methanone
CID 138022254
1-(4-acetylpiperazin-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propane-1,3-dione
CID 108944891

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-amino-1-[2-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]iminocyclopentylidene]propan-2-one?
The IUPAC name of (1Z)-1-amino-1-[2-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]iminocyclopentylidene]propan-2-one (CID 146644435) is (1Z)-1-amino-1-[2-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]iminocyclopentylidene]propan-2-one.
What is the SMILES notation for (1Z)-1-amino-1-[2-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]iminocyclopentylidene]propan-2-one?
The canonical SMILES for (1Z)-1-amino-1-[2-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]iminocyclopentylidene]propan-2-one is CC(=O)/C(N)=C1\CCC\C1=N/CC(=O)N1CCN(c2cccc(Cl)c2C)CC1.
What is the InChIKey of (1Z)-1-amino-1-[2-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]iminocyclopentylidene]propan-2-one?
The InChIKey is ANIPDYNRSOBELV-UDFHPTJMSA-N. The full InChI is InChI=1S/C21H27ClN4O2/c1-14-17(22)6-4-8-19(14)25-9-11-26(12-10-25)20(28)13-24-18-7-3-5-16(18)21(23)15(2)27/h4,6,8H,3,5,7,9-13,23H2,1-2H3/b21-16-,24-18+.
What are the key properties of (1Z)-1-amino-1-[2-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]iminocyclopentylidene]propan-2-one?
(1Z)-1-amino-1-[2-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]iminocyclopentylidene]propan-2-one has a molecular weight of 402.93 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-amino-1-[2-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]iminocyclopentylidene]propan-2-one is sourced from PubChem (CID 146644435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).