(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(1-cyclohexylpyrrol-3-yl)prop-2-enamide

C21H22ClN3O — CID 50854834

IUPAC(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(1-cyclohexylpyrrol-3-yl)prop-2-enamide
SMILESCc1c(Cl)cccc1NC(=O)/C(C#N)=C/c1ccn(C2CCCCC2)c1
InChIInChI=1S/C21H22ClN3O/c1-15-19(22)8-5-9-20(15)24-21(26)17(13-23)12-16-10-11-25(14-16)18-6-3-2-4-7-18/h5,8-12,14,18H,2-4,6-7H2,1H3,(H,24,26)/b17-12+
InChIKeyUFLDKZBPWJMAGB-SFQUDFHCSA-N
MW367.88 g/mol
LogP5.50
Rot. Bonds4

About (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(1-cyclohexylpyrrol-3-yl)prop-2-enamide

(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(1-cyclohexylpyrrol-3-yl)prop-2-enamide (PubChem CID 50854834) has the molecular formula C21H22ClN3O and a molecular weight of 367.88 g/mol. Its IUPAC name is (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(1-cyclohexylpyrrol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(1-cyclohexylpyrrol-3-yl)prop-2-enamide
PubChem CID50854834
Molecular FormulaC21H22ClN3O
Molecular Weight367.88 g/mol
Exact Mass367.15
IUPAC Name(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(1-cyclohexylpyrrol-3-yl)prop-2-enamide
SMILESCc1c(Cl)cccc1NC(=O)/C(C#N)=C/c1ccn(C2CCCCC2)c1
InChIInChI=1S/C21H22ClN3O/c1-15-19(22)8-5-9-20(15)24-21(26)17(13-23)12-16-10-11-25(14-16)18-6-3-2-4-7-18/h5,8-12,14,18H,2-4,6-7H2,1H3,(H,24,26)/b17-12+
InChIKeyUFLDKZBPWJMAGB-SFQUDFHCSA-N
XLogP5.50
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.88
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-3-(1-cyclohexylpyrrol-3-yl)-N-(2-ethylphenyl)prop-2-enamide
CID 50854843
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-piperidin-1-ylprop-2-enamide
CID 108823632
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(4-hydroxyphenyl)prop-2-enamide
CID 7515839
N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)prop-2-enamide
CID 75692904
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2,6-difluorophenyl)prop-2-enamide
CID 7967346
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3-methoxyphenyl)prop-2-enamide
CID 7801439
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(propan-2-ylamino)prop-2-enamide
CID 108823544
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 2713741
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 7801437
N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-methoxy-4-piperidin-1-ylphenyl)prop-2-enamide
CID 75312625
(E)-3-(5-bromofuran-2-yl)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 1355894
2-[4-[(E)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 1274782

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(1-cyclohexylpyrrol-3-yl)prop-2-enamide?
The IUPAC name of (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(1-cyclohexylpyrrol-3-yl)prop-2-enamide (CID 50854834) is (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(1-cyclohexylpyrrol-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(1-cyclohexylpyrrol-3-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(1-cyclohexylpyrrol-3-yl)prop-2-enamide is Cc1c(Cl)cccc1NC(=O)/C(C#N)=C/c1ccn(C2CCCCC2)c1.
What is the InChIKey of (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(1-cyclohexylpyrrol-3-yl)prop-2-enamide?
The InChIKey is UFLDKZBPWJMAGB-SFQUDFHCSA-N. The full InChI is InChI=1S/C21H22ClN3O/c1-15-19(22)8-5-9-20(15)24-21(26)17(13-23)12-16-10-11-25(14-16)18-6-3-2-4-7-18/h5,8-12,14,18H,2-4,6-7H2,1H3,(H,24,26)/b17-12+.
What are the key properties of (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(1-cyclohexylpyrrol-3-yl)prop-2-enamide?
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(1-cyclohexylpyrrol-3-yl)prop-2-enamide has a molecular weight of 367.88 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(1-cyclohexylpyrrol-3-yl)prop-2-enamide is sourced from PubChem (CID 50854834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).