(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide

C22H19N3O3 — CID 108840690

IUPAC(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
SMILESCOc1ccc(CNC(=O)/C(C#N)=C\Nc2cccc3c(O)cccc23)cc1
InChIInChI=1S/C22H19N3O3/c1-28-17-10-8-15(9-11-17)13-25-22(27)16(12-23)14-24-20-6-2-5-19-18(20)4-3-7-21(19)26/h2-11,14,24,26H,13H2,1H3,(H,25,27)/b16-14-
InChIKeySCAKSUBYRFTCCC-PEZBUJJGSA-N
MW373.41 g/mol
LogP3.69
Rot. Bonds6

About (Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide

(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide (PubChem CID 108840690) has the molecular formula C22H19N3O3 and a molecular weight of 373.41 g/mol. Its IUPAC name is (Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
PubChem CID108840690
Molecular FormulaC22H19N3O3
Molecular Weight373.41 g/mol
Exact Mass373.14
IUPAC Name(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
SMILESCOc1ccc(CNC(=O)/C(C#N)=C\Nc2cccc3c(O)cccc23)cc1
InChIInChI=1S/C22H19N3O3/c1-28-17-10-8-15(9-11-17)13-25-22(27)16(12-23)14-24-20-6-2-5-19-18(20)4-3-7-21(19)26/h2-11,14,24,26H,13H2,1H3,(H,25,27)/b16-14-
InChIKeySCAKSUBYRFTCCC-PEZBUJJGSA-N
XLogP3.69
TPSA94.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.69
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-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838826
(Z)-2-cyano-3-(2-hydroxyanilino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840720
(Z)-N-benzyl-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enamide
CID 108842160
(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-[2-(trifluoromethyl)anilino]prop-2-enamide
CID 108840637
(Z)-2-cyano-3-(4-hydroxy-2-methylanilino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840691
(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-(3-methoxypropyl)prop-2-enamide
CID 108836588
2-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enoyl]amino]acetic acid
CID 108843993
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide
CID 108839715
(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-(2-methoxyphenyl)prop-2-enamide
CID 108820969
(Z)-2-cyano-3-(2-hydroxyethylamino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840827
(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108840711
(Z)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840948

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide (CID 108840690) is (Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide is COc1ccc(CNC(=O)/C(C#N)=C\Nc2cccc3c(O)cccc23)cc1.
What is the InChIKey of (Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
The InChIKey is SCAKSUBYRFTCCC-PEZBUJJGSA-N. The full InChI is InChI=1S/C22H19N3O3/c1-28-17-10-8-15(9-11-17)13-25-22(27)16(12-23)14-24-20-6-2-5-19-18(20)4-3-7-21(19)26/h2-11,14,24,26H,13H2,1H3,(H,25,27)/b16-14-.
What are the key properties of (Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide has a molecular weight of 373.41 g/mol, XLogP of 3.69, 6 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-[(4-methoxyphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 108840690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).