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

C18H18N4O3 — CID 108843029

IUPAC(Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide
SMILESN#C/C(=C/N(C=O)CCCN)C(=O)Nc1cccc2c(O)cccc12
InChIInChI=1S/C18H18N4O3/c19-8-3-9-22(12-23)11-13(10-20)18(25)21-16-6-1-5-15-14(16)4-2-7-17(15)24/h1-2,4-7,11-12,24H,3,8-9,19H2,(H,21,25)/b13-11-
InChIKeyGGLQYAGODLSODI-QBFSEMIESA-N
MW338.37 g/mol
LogP1.70
Rot. Bonds7

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

(Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide (PubChem CID 108843029) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is (Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide
PubChem CID108843029
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name(Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide
SMILESN#C/C(=C/N(C=O)CCCN)C(=O)Nc1cccc2c(O)cccc12
InChIInChI=1S/C18H18N4O3/c19-8-3-9-22(12-23)11-13(10-20)18(25)21-16-6-1-5-15-14(16)4-2-7-17(15)24/h1-2,4-7,11-12,24H,3,8-9,19H2,(H,21,25)/b13-11-
InChIKeyGGLQYAGODLSODI-QBFSEMIESA-N
XLogP1.70
TPSA119.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 108857562
(Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 108821493
(Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 108851972
(Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide
CID 108828939
(Z)-3-[3-aminopropyl(formyl)amino]-N-(4-butylphenyl)-2-cyanoprop-2-enamide
CID 108828204
(Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(pyrimidin-2-ylamino)prop-2-enamide
CID 108842954
(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-(5-hydroxynaphthalen-1-yl)prop-2-enamide
CID 108843063
butyl 2-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxoprop-1-enyl]amino]benzoate
CID 108842913
(Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-piperazin-1-ylprop-2-enamide
CID 108842816
3-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxoprop-1-enyl]amino]benzoic acid
CID 108842806
(Z)-2-cyano-3-[2-(2-hydroxyethoxy)ethylamino]-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide
CID 108842985

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide?
The IUPAC name of (Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide (CID 108843029) is (Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide?
The canonical SMILES for (Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide is N#C/C(=C/N(C=O)CCCN)C(=O)Nc1cccc2c(O)cccc12.
What is the InChIKey of (Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide?
The InChIKey is GGLQYAGODLSODI-QBFSEMIESA-N. The full InChI is InChI=1S/C18H18N4O3/c19-8-3-9-22(12-23)11-13(10-20)18(25)21-16-6-1-5-15-14(16)4-2-7-17(15)24/h1-2,4-7,11-12,24H,3,8-9,19H2,(H,21,25)/b13-11-.
What are the key properties of (Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide?
(Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide has a molecular weight of 338.37 g/mol, XLogP of 1.70, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide is sourced from PubChem (CID 108843029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).