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

C21H17N3O2 — CID 108842160

IUPAC(Z)-N-benzyl-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enamide
SMILESN#C/C(=C/Nc1cccc2c(O)cccc12)C(=O)NCc1ccccc1
InChIInChI=1S/C21H17N3O2/c22-12-16(21(26)24-13-15-6-2-1-3-7-15)14-23-19-10-4-9-18-17(19)8-5-11-20(18)25/h1-11,14,23,25H,13H2,(H,24,26)/b16-14-
InChIKeyUCSQSLLIHLSRRS-PEZBUJJGSA-N
MW343.39 g/mol
LogP3.68
Rot. Bonds5

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

(Z)-N-benzyl-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enamide (PubChem CID 108842160) has the molecular formula C21H17N3O2 and a molecular weight of 343.39 g/mol. Its IUPAC name is (Z)-N-benzyl-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-benzyl-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enamide
PubChem CID108842160
Molecular FormulaC21H17N3O2
Molecular Weight343.39 g/mol
Exact Mass343.13
IUPAC Name(Z)-N-benzyl-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enamide
SMILESN#C/C(=C/Nc1cccc2c(O)cccc12)C(=O)NCc1ccccc1
InChIInChI=1S/C21H17N3O2/c22-12-16(21(26)24-13-15-6-2-1-3-7-15)14-23-19-10-4-9-18-17(19)8-5-11-20(18)25/h1-11,14,23,25H,13H2,(H,24,26)/b16-14-
InChIKeyUCSQSLLIHLSRRS-PEZBUJJGSA-N
XLogP3.68
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 53.68
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

(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840690
2-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enoyl]amino]acetic acid
CID 108843993
(Z)-N-benzyl-2-cyano-3-(4-hydroxyanilino)prop-2-enamide
CID 108842121
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide
CID 108839715
(Z)-2-cyano-3-(naphthalen-1-ylamino)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837477
(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-(3-methoxypropyl)prop-2-enamide
CID 108836588
(Z)-N-benzyl-2-cyano-3-(3-hydroxyanilino)prop-2-enamide
CID 108842100
(Z)-2-cyano-3-(2-hydroxyanilino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840720
2-[[(Z)-2-cyano-3-(naphthalen-1-ylamino)prop-2-enoyl]amino]acetic acid
CID 108844136
(Z)-N-benzyl-2-cyano-3-(2,6-dichloroanilino)prop-2-enamide
CID 108842349
(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838826
(E)-N-benzyl-2-cyano-3-(2,5-dimethylanilino)prop-2-enamide
CID 7459694

Frequently Asked Questions

What is the IUPAC name of (Z)-N-benzyl-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enamide?
The IUPAC name of (Z)-N-benzyl-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enamide (CID 108842160) is (Z)-N-benzyl-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enamide.
What is the SMILES notation for (Z)-N-benzyl-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enamide?
The canonical SMILES for (Z)-N-benzyl-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enamide is N#C/C(=C/Nc1cccc2c(O)cccc12)C(=O)NCc1ccccc1.
What is the InChIKey of (Z)-N-benzyl-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enamide?
The InChIKey is UCSQSLLIHLSRRS-PEZBUJJGSA-N. The full InChI is InChI=1S/C21H17N3O2/c22-12-16(21(26)24-13-15-6-2-1-3-7-15)14-23-19-10-4-9-18-17(19)8-5-11-20(18)25/h1-11,14,23,25H,13H2,(H,24,26)/b16-14-.
What are the key properties of (Z)-N-benzyl-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enamide?
(Z)-N-benzyl-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enamide has a molecular weight of 343.39 g/mol, XLogP of 3.68, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-benzyl-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enamide is sourced from PubChem (CID 108842160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).