(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enamide

C21H21ClN4O2 — CID 108823717

IUPAC(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enamide
SMILESCc1c(Cl)cccc1NC(=O)/C(C#N)=C\Nc1ccccc1N1CCOCC1
InChIInChI=1S/C21H21ClN4O2/c1-15-17(22)5-4-7-18(15)25-21(27)16(13-23)14-24-19-6-2-3-8-20(19)26-9-11-28-12-10-26/h2-8,14,24H,9-12H2,1H3,(H,25,27)/b16-14-
InChIKeyDMLZKXFFCZLSMC-PEZBUJJGSA-N
MW396.88 g/mol
LogP3.94
Rot. Bonds5

About (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enamide

(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enamide (PubChem CID 108823717) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enamide
PubChem CID108823717
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Name(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enamide
SMILESCc1c(Cl)cccc1NC(=O)/C(C#N)=C\Nc1ccccc1N1CCOCC1
InChIInChI=1S/C21H21ClN4O2/c1-15-17(22)5-4-7-18(15)25-21(27)16(13-23)14-24-19-6-2-3-8-20(19)26-9-11-28-12-10-26/h2-8,14,24H,9-12H2,1H3,(H,25,27)/b16-14-
InChIKeyDMLZKXFFCZLSMC-PEZBUJJGSA-N
XLogP3.94
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-2-cyano-N-(2-hydroxyphenyl)-3-(2-morpholin-4-ylanilino)prop-2-enamide
CID 108855310
(Z)-N-(3-chlorophenyl)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enamide
CID 108860494
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-(2-morpholin-4-ylanilino)prop-2-enamide
CID 108827444
(Z)-N-(3-acetylphenyl)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enamide
CID 108856802
(Z)-2-cyano-3-(2-morpholin-4-ylanilino)-N-propan-2-ylprop-2-enamide
CID 108829670
ethyl 2-[[(Z)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enoyl]amino]benzoate
CID 108827071
(Z)-2-cyano-3-(2-morpholin-4-ylanilino)-N-propylprop-2-enamide
CID 108820360
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-piperidin-1-ylprop-2-enamide
CID 108823632
butyl 2-[[(Z)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enoyl]amino]benzoate
CID 108856056
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide
CID 108823509
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2,3-dihydroindol-1-yl)prop-2-enamide
CID 108823785
(Z)-3-(3-chloro-2-methylanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 108820917

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enamide?
The IUPAC name of (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enamide (CID 108823717) is (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enamide?
The canonical SMILES for (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enamide is Cc1c(Cl)cccc1NC(=O)/C(C#N)=C\Nc1ccccc1N1CCOCC1.
What is the InChIKey of (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enamide?
The InChIKey is DMLZKXFFCZLSMC-PEZBUJJGSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-15-17(22)5-4-7-18(15)25-21(27)16(13-23)14-24-19-6-2-3-8-20(19)26-9-11-28-12-10-26/h2-8,14,24H,9-12H2,1H3,(H,25,27)/b16-14-.
What are the key properties of (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enamide?
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enamide has a molecular weight of 396.88 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enamide is sourced from PubChem (CID 108823717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).