(Z)-N-(2-chlorophenyl)-2-[2-methylidene-4-[(E)-3-(1-methylpyrrolidin-2-yl)prop-2-enoyl]piperazin-1-yl]hex-2-enamide

C25H33ClN4O2 — CID 177230369

IUPAC(Z)-N-(2-chlorophenyl)-2-[2-methylidene-4-[(E)-3-(1-methylpyrrolidin-2-yl)prop-2-enoyl]piperazin-1-yl]hex-2-enamide
SMILESC=C1CN(C(=O)/C=C/C2CCCN2C)CCN1/C(=C\CCC)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C25H33ClN4O2/c1-4-5-12-23(25(32)27-22-11-7-6-10-21(22)26)30-17-16-29(18-19(30)2)24(31)14-13-20-9-8-15-28(20)3/h6-7,10-14,20H,2,4-5,8-9,15-18H2,1,3H3,(H,27,32)/b14-13+,23-12-
InChIKeyWEIAVNXFISVHCZ-DUUSJPACSA-N
MW457.02 g/mol
LogP4.27
Rot. Bonds7

About (Z)-N-(2-chlorophenyl)-2-[2-methylidene-4-[(E)-3-(1-methylpyrrolidin-2-yl)prop-2-enoyl]piperazin-1-yl]hex-2-enamide

(Z)-N-(2-chlorophenyl)-2-[2-methylidene-4-[(E)-3-(1-methylpyrrolidin-2-yl)prop-2-enoyl]piperazin-1-yl]hex-2-enamide (PubChem CID 177230369) has the molecular formula C25H33ClN4O2 and a molecular weight of 457.02 g/mol. Its IUPAC name is (Z)-N-(2-chlorophenyl)-2-[2-methylidene-4-[(E)-3-(1-methylpyrrolidin-2-yl)prop-2-enoyl]piperazin-1-yl]hex-2-enamide.

Molecular Properties

Compound Name(Z)-N-(2-chlorophenyl)-2-[2-methylidene-4-[(E)-3-(1-methylpyrrolidin-2-yl)prop-2-enoyl]piperazin-1-yl]hex-2-enamide
PubChem CID177230369
Molecular FormulaC25H33ClN4O2
Molecular Weight457.02 g/mol
Exact Mass456.23
IUPAC Name(Z)-N-(2-chlorophenyl)-2-[2-methylidene-4-[(E)-3-(1-methylpyrrolidin-2-yl)prop-2-enoyl]piperazin-1-yl]hex-2-enamide
SMILESC=C1CN(C(=O)/C=C/C2CCCN2C)CCN1/C(=C\CCC)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C25H33ClN4O2/c1-4-5-12-23(25(32)27-22-11-7-6-10-21(22)26)30-17-16-29(18-19(30)2)24(31)14-13-20-9-8-15-28(20)3/h6-7,10-14,20H,2,4-5,8-9,15-18H2,1,3H3,(H,27,32)/b14-13+,23-12-
InChIKeyWEIAVNXFISVHCZ-DUUSJPACSA-N
XLogP4.27
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.02
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[(E)-3-[1-(7-aminoheptyl)pyrrolidin-2-yl]prop-2-enoyl]-N-(2-chlorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxamide
CID 177230435
1,4-dichloro-2-propylbenzene;(Z)-3-[2-methyl-6-methylidene-4-[(E)-3-(1-methylpyrrolidin-2-yl)prop-2-enoyl]piperazin-1-yl]hex-3-en-2-one
CID 177231902
(E,2E)-N-(2-chlorophenyl)-2-(1-methyl-4-prop-2-enoylpiperazin-2-ylidene)hex-3-enamide
CID 177231753
ethyl 4-[2-(2-chloroanilino)-2-oxoacetyl]piperazine-1-carboxylate
CID 108500387
N-(2-chlorophenyl)-3-(2-formylpiperidin-1-yl)propanamide
CID 62654443
N-(2-chlorophenyl)-2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidine-1-carboxamide
CID 53096422
N-(2-chlorophenyl)-1-ethylsulfonylpiperidine-4-carboxamide
CID 17027092
N-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide
CID 78160628
N-(2-chlorophenyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 26574940
N-(2-chlorophenyl)-7-[(E)-4-(3-propan-2-yloxyazetidin-1-yl)but-2-enoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxamide
CID 177231047
N-(2-chlorophenyl)-4-[[2-[(2R)-1-prop-2-enoylpyrrolidin-2-yl]acetyl]amino]benzamide
CID 172889490
(3R,5R)-N-(2-chlorophenyl)-3,5-dimethylpiperidine-1-carboxamide
CID 40638803

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(2-chlorophenyl)-2-[2-methylidene-4-[(E)-3-(1-methylpyrrolidin-2-yl)prop-2-enoyl]piperazin-1-yl]hex-2-enamide?
The IUPAC name of (Z)-N-(2-chlorophenyl)-2-[2-methylidene-4-[(E)-3-(1-methylpyrrolidin-2-yl)prop-2-enoyl]piperazin-1-yl]hex-2-enamide (CID 177230369) is (Z)-N-(2-chlorophenyl)-2-[2-methylidene-4-[(E)-3-(1-methylpyrrolidin-2-yl)prop-2-enoyl]piperazin-1-yl]hex-2-enamide.
What is the SMILES notation for (Z)-N-(2-chlorophenyl)-2-[2-methylidene-4-[(E)-3-(1-methylpyrrolidin-2-yl)prop-2-enoyl]piperazin-1-yl]hex-2-enamide?
The canonical SMILES for (Z)-N-(2-chlorophenyl)-2-[2-methylidene-4-[(E)-3-(1-methylpyrrolidin-2-yl)prop-2-enoyl]piperazin-1-yl]hex-2-enamide is C=C1CN(C(=O)/C=C/C2CCCN2C)CCN1/C(=C\CCC)C(=O)Nc1ccccc1Cl.
What is the InChIKey of (Z)-N-(2-chlorophenyl)-2-[2-methylidene-4-[(E)-3-(1-methylpyrrolidin-2-yl)prop-2-enoyl]piperazin-1-yl]hex-2-enamide?
The InChIKey is WEIAVNXFISVHCZ-DUUSJPACSA-N. The full InChI is InChI=1S/C25H33ClN4O2/c1-4-5-12-23(25(32)27-22-11-7-6-10-21(22)26)30-17-16-29(18-19(30)2)24(31)14-13-20-9-8-15-28(20)3/h6-7,10-14,20H,2,4-5,8-9,15-18H2,1,3H3,(H,27,32)/b14-13+,23-12-.
What are the key properties of (Z)-N-(2-chlorophenyl)-2-[2-methylidene-4-[(E)-3-(1-methylpyrrolidin-2-yl)prop-2-enoyl]piperazin-1-yl]hex-2-enamide?
(Z)-N-(2-chlorophenyl)-2-[2-methylidene-4-[(E)-3-(1-methylpyrrolidin-2-yl)prop-2-enoyl]piperazin-1-yl]hex-2-enamide has a molecular weight of 457.02 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(2-chlorophenyl)-2-[2-methylidene-4-[(E)-3-(1-methylpyrrolidin-2-yl)prop-2-enoyl]piperazin-1-yl]hex-2-enamide is sourced from PubChem (CID 177230369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).