(E)-1-[2-[(E)-N-anilino-C-methylcarbonimidoyl]piperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one

C22H24ClN3O — CID 134880170

IUPAC(E)-1-[2-[(E)-N-anilino-C-methylcarbonimidoyl]piperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
SMILESC/C(=N\Nc1ccccc1)C1CCCCN1C(=O)/C=C/c1ccccc1Cl
InChIInChI=1S/C22H24ClN3O/c1-17(24-25-19-10-3-2-4-11-19)21-13-7-8-16-26(21)22(27)15-14-18-9-5-6-12-20(18)23/h2-6,9-12,14-15,21,25H,7-8,13,16H2,1H3/b15-14+,24-17+
InChIKeyWGOGQRQMQDHWET-CHLZUDKUSA-N
MW381.91 g/mol
LogP5.22
Rot. Bonds5

About (E)-1-[2-[(E)-N-anilino-C-methylcarbonimidoyl]piperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one

(E)-1-[2-[(E)-N-anilino-C-methylcarbonimidoyl]piperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one (PubChem CID 134880170) has the molecular formula C22H24ClN3O and a molecular weight of 381.91 g/mol. Its IUPAC name is (E)-1-[2-[(E)-N-anilino-C-methylcarbonimidoyl]piperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-[(E)-N-anilino-C-methylcarbonimidoyl]piperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
PubChem CID134880170
Molecular FormulaC22H24ClN3O
Molecular Weight381.91 g/mol
Exact Mass381.16
IUPAC Name(E)-1-[2-[(E)-N-anilino-C-methylcarbonimidoyl]piperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
SMILESC/C(=N\Nc1ccccc1)C1CCCCN1C(=O)/C=C/c1ccccc1Cl
InChIInChI=1S/C22H24ClN3O/c1-17(24-25-19-10-3-2-4-11-19)21-13-7-8-16-26(21)22(27)15-14-18-9-5-6-12-20(18)23/h2-6,9-12,14-15,21,25H,7-8,13,16H2,1H3/b15-14+,24-17+
InChIKeyWGOGQRQMQDHWET-CHLZUDKUSA-N
XLogP5.22
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.91
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 43239448
1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 43239931
(2R)-1-[3-(2,5-dichlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 79035391
methyl (2R)-1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidine-2-carboxylate
CID 79835770
1-[3-(2-fluorophenyl)prop-2-enoyl]-N-methylpiperidine-2-carboxamide
CID 71897283
(E)-3-(2-chlorophenyl)-1-[(3S)-3-methylpiperidin-1-yl]prop-2-en-1-one
CID 880034
(2S)-1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 92919828
3-(2-chlorophenyl)-1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 2891510
1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 43092189
methyl 1-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylate
CID 43410239
1-[3-(4-chlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 57367922
3-(2-chlorophenyl)-1-(2-methylpiperazin-1-yl)prop-2-en-1-one
CID 126771870

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-[(E)-N-anilino-C-methylcarbonimidoyl]piperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[2-[(E)-N-anilino-C-methylcarbonimidoyl]piperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one (CID 134880170) is (E)-1-[2-[(E)-N-anilino-C-methylcarbonimidoyl]piperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-[(E)-N-anilino-C-methylcarbonimidoyl]piperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2-[(E)-N-anilino-C-methylcarbonimidoyl]piperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one is C/C(=N\Nc1ccccc1)C1CCCCN1C(=O)/C=C/c1ccccc1Cl.
What is the InChIKey of (E)-1-[2-[(E)-N-anilino-C-methylcarbonimidoyl]piperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one?
The InChIKey is WGOGQRQMQDHWET-CHLZUDKUSA-N. The full InChI is InChI=1S/C22H24ClN3O/c1-17(24-25-19-10-3-2-4-11-19)21-13-7-8-16-26(21)22(27)15-14-18-9-5-6-12-20(18)23/h2-6,9-12,14-15,21,25H,7-8,13,16H2,1H3/b15-14+,24-17+.
What are the key properties of (E)-1-[2-[(E)-N-anilino-C-methylcarbonimidoyl]piperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one?
(E)-1-[2-[(E)-N-anilino-C-methylcarbonimidoyl]piperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one has a molecular weight of 381.91 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-[(E)-N-anilino-C-methylcarbonimidoyl]piperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 134880170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).