(Z)-2-cyano-3-(3,5-dimethylanilino)-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide

C22H19N3O2 — CID 108843063

IUPAC(Z)-2-cyano-3-(3,5-dimethylanilino)-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide
SMILESCc1cc(C)cc(N/C=C(/C#N)C(=O)Nc2cccc3c(O)cccc23)c1
InChIInChI=1S/C22H19N3O2/c1-14-9-15(2)11-17(10-14)24-13-16(12-23)22(27)25-20-7-3-6-19-18(20)5-4-8-21(19)26/h3-11,13,24,26H,1-2H3,(H,25,27)/b16-13-
InChIKeyYILSYYLULFWBEP-SSZFMOIBSA-N
MW357.41 g/mol
LogP4.62
Rot. Bonds4

About (Z)-2-cyano-3-(3,5-dimethylanilino)-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide

(Z)-2-cyano-3-(3,5-dimethylanilino)-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide (PubChem CID 108843063) has the molecular formula C22H19N3O2 and a molecular weight of 357.41 g/mol. Its IUPAC name is (Z)-2-cyano-3-(3,5-dimethylanilino)-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(3,5-dimethylanilino)-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide
PubChem CID108843063
Molecular FormulaC22H19N3O2
Molecular Weight357.41 g/mol
Exact Mass357.15
IUPAC Name(Z)-2-cyano-3-(3,5-dimethylanilino)-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide
SMILESCc1cc(C)cc(N/C=C(/C#N)C(=O)Nc2cccc3c(O)cccc23)c1
InChIInChI=1S/C22H19N3O2/c1-14-9-15(2)11-17(10-14)24-13-16(12-23)22(27)25-20-7-3-6-19-18(20)5-4-8-21(19)26/h3-11,13,24,26H,1-2H3,(H,25,27)/b16-13-
InChIKeyYILSYYLULFWBEP-SSZFMOIBSA-N
XLogP4.62
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 54.62
H-Bond Donors ≤ 53
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

3-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxoprop-1-enyl]amino]benzoic acid
CID 108842806
(Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(3-methoxyanilino)prop-2-enamide
CID 108842945
(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide
CID 108843121
(Z)-2-cyano-3-(3,5-dimethylanilino)-N-(2-methoxyphenyl)prop-2-enamide
CID 108821154
(Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(pyrimidin-2-ylamino)prop-2-enamide
CID 108842954
(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 108858157
(Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-[2-(3-methylphenyl)ethylamino]prop-2-enamide
CID 108843147
(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide
CID 108843034
(Z)-3-(4-bromo-3-methylanilino)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855404
(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-(2-methoxyphenyl)prop-2-enamide
CID 108820969
(Z)-2-cyano-3-(2-ethoxyanilino)-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide
CID 108843062
(Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide
CID 108843158

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(3,5-dimethylanilino)-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(3,5-dimethylanilino)-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide (CID 108843063) is (Z)-2-cyano-3-(3,5-dimethylanilino)-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(3,5-dimethylanilino)-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(3,5-dimethylanilino)-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide is Cc1cc(C)cc(N/C=C(/C#N)C(=O)Nc2cccc3c(O)cccc23)c1.
What is the InChIKey of (Z)-2-cyano-3-(3,5-dimethylanilino)-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide?
The InChIKey is YILSYYLULFWBEP-SSZFMOIBSA-N. The full InChI is InChI=1S/C22H19N3O2/c1-14-9-15(2)11-17(10-14)24-13-16(12-23)22(27)25-20-7-3-6-19-18(20)5-4-8-21(19)26/h3-11,13,24,26H,1-2H3,(H,25,27)/b16-13-.
What are the key properties of (Z)-2-cyano-3-(3,5-dimethylanilino)-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide?
(Z)-2-cyano-3-(3,5-dimethylanilino)-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide has a molecular weight of 357.41 g/mol, XLogP of 4.62, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(3,5-dimethylanilino)-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide is sourced from PubChem (CID 108843063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).