(Z)-2-cyano-N-(2-methoxy-5-methylphenyl)-3-(2-propan-2-ylanilino)prop-2-enamide

C21H23N3O2 — CID 108858108

IUPAC(Z)-2-cyano-N-(2-methoxy-5-methylphenyl)-3-(2-propan-2-ylanilino)prop-2-enamide
SMILESCOc1ccc(C)cc1NC(=O)/C(C#N)=C\Nc1ccccc1C(C)C
InChIInChI=1S/C21H23N3O2/c1-14(2)17-7-5-6-8-18(17)23-13-16(12-22)21(25)24-19-11-15(3)9-10-20(19)26-4/h5-11,13-14,23H,1-4H3,(H,24,25)/b16-13-
InChIKeyTXBCJEFMRVCXGJ-SSZFMOIBSA-N
MW349.43 g/mol
LogP4.59
Rot. Bonds6

About (Z)-2-cyano-N-(2-methoxy-5-methylphenyl)-3-(2-propan-2-ylanilino)prop-2-enamide

(Z)-2-cyano-N-(2-methoxy-5-methylphenyl)-3-(2-propan-2-ylanilino)prop-2-enamide (PubChem CID 108858108) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is (Z)-2-cyano-N-(2-methoxy-5-methylphenyl)-3-(2-propan-2-ylanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(2-methoxy-5-methylphenyl)-3-(2-propan-2-ylanilino)prop-2-enamide
PubChem CID108858108
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name(Z)-2-cyano-N-(2-methoxy-5-methylphenyl)-3-(2-propan-2-ylanilino)prop-2-enamide
SMILESCOc1ccc(C)cc1NC(=O)/C(C#N)=C\Nc1ccccc1C(C)C
InChIInChI=1S/C21H23N3O2/c1-14(2)17-7-5-6-8-18(17)23-13-16(12-22)21(25)24-19-11-15(3)9-10-20(19)26-4/h5-11,13-14,23H,1-4H3,(H,24,25)/b16-13-
InChIKeyTXBCJEFMRVCXGJ-SSZFMOIBSA-N
XLogP4.59
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.59
H-Bond Donors ≤ 52
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-(5-chloro-2-methoxyphenyl)-2-cyano-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108827631
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108814967
(Z)-2-cyano-N-(2-methoxy-5-methylphenyl)-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108858097
(Z)-2-cyano-3-(2-methoxy-5-nitroanilino)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824918
(Z)-2-cyano-3-(2,5-dimethoxyanilino)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 108858177
(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 108858157
(Z)-2-cyano-3-(2,4-dimethylanilino)-N-(2-methoxyphenyl)prop-2-enamide
CID 108821009
(Z)-2-cyano-3-(4-hydroxy-2-methylanilino)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 108858158
(Z)-2-cyano-3-(2-methylanilino)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824639
(Z)-2-cyano-N-(2,5-dimethoxyphenyl)-3-(2-hydroxy-5-methylanilino)prop-2-enamide
CID 108850428
(Z)-3-(4-chloro-2-methylanilino)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 108858262
(Z)-2-cyano-N-(2-methoxy-5-methylphenyl)-3-[(2-methoxyphenyl)methylamino]prop-2-enamide
CID 108858352

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(2-methoxy-5-methylphenyl)-3-(2-propan-2-ylanilino)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(2-methoxy-5-methylphenyl)-3-(2-propan-2-ylanilino)prop-2-enamide (CID 108858108) is (Z)-2-cyano-N-(2-methoxy-5-methylphenyl)-3-(2-propan-2-ylanilino)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(2-methoxy-5-methylphenyl)-3-(2-propan-2-ylanilino)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(2-methoxy-5-methylphenyl)-3-(2-propan-2-ylanilino)prop-2-enamide is COc1ccc(C)cc1NC(=O)/C(C#N)=C\Nc1ccccc1C(C)C.
What is the InChIKey of (Z)-2-cyano-N-(2-methoxy-5-methylphenyl)-3-(2-propan-2-ylanilino)prop-2-enamide?
The InChIKey is TXBCJEFMRVCXGJ-SSZFMOIBSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-14(2)17-7-5-6-8-18(17)23-13-16(12-22)21(25)24-19-11-15(3)9-10-20(19)26-4/h5-11,13-14,23H,1-4H3,(H,24,25)/b16-13-.
What are the key properties of (Z)-2-cyano-N-(2-methoxy-5-methylphenyl)-3-(2-propan-2-ylanilino)prop-2-enamide?
(Z)-2-cyano-N-(2-methoxy-5-methylphenyl)-3-(2-propan-2-ylanilino)prop-2-enamide has a molecular weight of 349.43 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(2-methoxy-5-methylphenyl)-3-(2-propan-2-ylanilino)prop-2-enamide is sourced from PubChem (CID 108858108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).