(Z)-N-benzyl-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-propan-2-ylprop-2-enamide

C22H24ClN3O2 — CID 108830128

IUPAC(Z)-N-benzyl-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-propan-2-ylprop-2-enamide
SMILESCOc1cc(Cl)c(C)cc1N/C=C(/C#N)C(=O)N(Cc1ccccc1)C(C)C
InChIInChI=1S/C22H24ClN3O2/c1-15(2)26(14-17-8-6-5-7-9-17)22(27)18(12-24)13-25-20-10-16(3)19(23)11-21(20)28-4/h5-11,13,15,25H,14H2,1-4H3/b18-13-
InChIKeyFQXXVWKNYUTDPJ-AQTBWJFISA-N
MW397.91 g/mol
LogP4.91
Rot. Bonds7

About (Z)-N-benzyl-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-propan-2-ylprop-2-enamide

(Z)-N-benzyl-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-propan-2-ylprop-2-enamide (PubChem CID 108830128) has the molecular formula C22H24ClN3O2 and a molecular weight of 397.91 g/mol. Its IUPAC name is (Z)-N-benzyl-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-benzyl-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-propan-2-ylprop-2-enamide
PubChem CID108830128
Molecular FormulaC22H24ClN3O2
Molecular Weight397.91 g/mol
Exact Mass397.16
IUPAC Name(Z)-N-benzyl-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-propan-2-ylprop-2-enamide
SMILESCOc1cc(Cl)c(C)cc1N/C=C(/C#N)C(=O)N(Cc1ccccc1)C(C)C
InChIInChI=1S/C22H24ClN3O2/c1-15(2)26(14-17-8-6-5-7-9-17)22(27)18(12-24)13-25-20-10-16(3)19(23)11-21(20)28-4/h5-11,13,15,25H,14H2,1-4H3/b18-13-
InChIKeyFQXXVWKNYUTDPJ-AQTBWJFISA-N
XLogP4.91
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(Z)-N-benzyl-3-(4-chloro-2-methylanilino)-2-cyano-N-propan-2-ylprop-2-enamide
CID 108830011
(Z)-N-benzyl-3-(2-chloro-4,6-dimethylanilino)-2-cyano-N-propan-2-ylprop-2-enamide
CID 108830118
(Z)-N-benzyl-2-cyano-3-(2,6-dichloroanilino)-N-propan-2-ylprop-2-enamide
CID 108830120
(Z)-N-benzyl-2-cyano-3-(2-ethylanilino)-N-propan-2-ylprop-2-enamide
CID 108830077
(Z)-N-benzyl-2-cyano-3-(2,5-difluoroanilino)-N-propan-2-ylprop-2-enamide
CID 108830150
(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 108821564
(Z)-N-benzyl-2-cyano-3-(2,2-dimethoxyethylamino)-N-propan-2-ylprop-2-enamide
CID 108830072
(Z)-N-benzyl-3-(4-bromo-3-methylanilino)-2-cyano-N-propan-2-ylprop-2-enamide
CID 108830137
(Z)-N-benzyl-3-[(4-chlorophenyl)methylamino]-2-cyano-N-propan-2-ylprop-2-enamide
CID 108829897
(Z)-N-benzyl-2-cyano-3-(4-iodoanilino)-N-propan-2-ylprop-2-enamide
CID 108830112
(Z)-3-(4-acetylanilino)-N-benzyl-2-cyano-N-propan-2-ylprop-2-enamide
CID 108829942
(Z)-N-benzyl-2-cyano-3-(3-hydroxypropylamino)-N-propan-2-ylprop-2-enamide
CID 108830012

Frequently Asked Questions

What is the IUPAC name of (Z)-N-benzyl-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-propan-2-ylprop-2-enamide?
The IUPAC name of (Z)-N-benzyl-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-propan-2-ylprop-2-enamide (CID 108830128) is (Z)-N-benzyl-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for (Z)-N-benzyl-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-propan-2-ylprop-2-enamide?
The canonical SMILES for (Z)-N-benzyl-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-propan-2-ylprop-2-enamide is COc1cc(Cl)c(C)cc1N/C=C(/C#N)C(=O)N(Cc1ccccc1)C(C)C.
What is the InChIKey of (Z)-N-benzyl-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-propan-2-ylprop-2-enamide?
The InChIKey is FQXXVWKNYUTDPJ-AQTBWJFISA-N. The full InChI is InChI=1S/C22H24ClN3O2/c1-15(2)26(14-17-8-6-5-7-9-17)22(27)18(12-24)13-25-20-10-16(3)19(23)11-21(20)28-4/h5-11,13,15,25H,14H2,1-4H3/b18-13-.
What are the key properties of (Z)-N-benzyl-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-propan-2-ylprop-2-enamide?
(Z)-N-benzyl-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-propan-2-ylprop-2-enamide has a molecular weight of 397.91 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-benzyl-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 108830128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).