(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-(2-methoxyphenyl)prop-2-enamide

C21H17N3O3 — CID 108820969

IUPAC(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1NC(=O)/C(C#N)=C\Nc1cccc2c(O)cccc12
InChIInChI=1S/C21H17N3O3/c1-27-20-11-3-2-8-18(20)24-21(26)14(12-22)13-23-17-9-4-7-16-15(17)6-5-10-19(16)25/h2-11,13,23,25H,1H3,(H,24,26)/b14-13-
InChIKeyKCKNETGUWQYNHR-YPKPFQOOSA-N
MW359.39 g/mol
LogP4.01
Rot. Bonds5

About (Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-(2-methoxyphenyl)prop-2-enamide

(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-(2-methoxyphenyl)prop-2-enamide (PubChem CID 108820969) has the molecular formula C21H17N3O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is (Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-(2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-(2-methoxyphenyl)prop-2-enamide
PubChem CID108820969
Molecular FormulaC21H17N3O3
Molecular Weight359.39 g/mol
Exact Mass359.13
IUPAC Name(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1NC(=O)/C(C#N)=C\Nc1cccc2c(O)cccc12
InChIInChI=1S/C21H17N3O3/c1-27-20-11-3-2-8-18(20)24-21(26)14(12-22)13-23-17-9-4-7-16-15(17)6-5-10-19(16)25/h2-11,13,23,25H,1H3,(H,24,26)/b14-13-
InChIKeyKCKNETGUWQYNHR-YPKPFQOOSA-N
XLogP4.01
TPSA94.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 54.01
H-Bond Donors ≤ 53
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-3-[(5-hydroxynaphthalen-1-yl)amino]-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 108858157
(Z)-2-cyano-3-(2-ethoxyanilino)-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide
CID 108843062
(Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(3-methoxyanilino)prop-2-enamide
CID 108842945
(Z)-3-(3-chloro-2-methylanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 108820917
(Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(2-methoxyphenyl)prop-2-enamide
CID 108820894
(Z)-2-cyano-3-(2,6-difluoroanilino)-N-(2-methoxyphenyl)prop-2-enamide
CID 108821058
(Z)-2-cyano-3-(2,4-dimethylanilino)-N-(2-methoxyphenyl)prop-2-enamide
CID 108821009
(Z)-3-(3-bromoanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 108821129
(Z)-2-cyano-3-(3,5-dimethylanilino)-N-(2-methoxyphenyl)prop-2-enamide
CID 108821154
(Z)-3-(3-chloroanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 108821016
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(2-methoxyanilino)prop-2-enamide
CID 108827621
(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840690

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-(2-methoxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-(2-methoxyphenyl)prop-2-enamide (CID 108820969) is (Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-(2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-(2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-(2-methoxyphenyl)prop-2-enamide is COc1ccccc1NC(=O)/C(C#N)=C\Nc1cccc2c(O)cccc12.
What is the InChIKey of (Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-(2-methoxyphenyl)prop-2-enamide?
The InChIKey is KCKNETGUWQYNHR-YPKPFQOOSA-N. The full InChI is InChI=1S/C21H17N3O3/c1-27-20-11-3-2-8-18(20)24-21(26)14(12-22)13-23-17-9-4-7-16-15(17)6-5-10-19(16)25/h2-11,13,23,25H,1H3,(H,24,26)/b14-13-.
What are the key properties of (Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-(2-methoxyphenyl)prop-2-enamide?
(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-(2-methoxyphenyl)prop-2-enamide has a molecular weight of 359.39 g/mol, XLogP of 4.01, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-(2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 108820969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).