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

C18H19N3O3 — CID 108836588

IUPAC(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-(3-methoxypropyl)prop-2-enamide
SMILESCOCCCNC(=O)/C(C#N)=C\Nc1cccc2c(O)cccc12
InChIInChI=1S/C18H19N3O3/c1-24-10-4-9-20-18(23)13(11-19)12-21-16-7-2-6-15-14(16)5-3-8-17(15)22/h2-3,5-8,12,21-22H,4,9-10H2,1H3,(H,20,23)/b13-12-
InChIKeyMDTJOXKRRLDTTL-SEYXRHQNSA-N
MW325.37 g/mol
LogP2.52
Rot. Bonds7

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

(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-(3-methoxypropyl)prop-2-enamide (PubChem CID 108836588) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is (Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-(3-methoxypropyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-(3-methoxypropyl)prop-2-enamide
PubChem CID108836588
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-(3-methoxypropyl)prop-2-enamide
SMILESCOCCCNC(=O)/C(C#N)=C\Nc1cccc2c(O)cccc12
InChIInChI=1S/C18H19N3O3/c1-24-10-4-9-20-18(23)13(11-19)12-21-16-7-2-6-15-14(16)5-3-8-17(15)22/h2-3,5-8,12,21-22H,4,9-10H2,1H3,(H,20,23)/b13-12-
InChIKeyMDTJOXKRRLDTTL-SEYXRHQNSA-N
XLogP2.52
TPSA94.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838826
(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)-2-cyano-3-(2,6-diethylanilino)-N-(3-methoxypropyl)prop-2-enamide
CID 108836605
(Z)-N-benzyl-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enamide
CID 108842160
(Z)-2-cyano-3-(2,5-dimethylanilino)-N-(3-methoxypropyl)prop-2-enamide
CID 108836770
(Z)-N-butyl-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide
CID 108833765
(Z)-2-cyano-3-(2,4-dimethylanilino)-N-(3-methoxypropyl)prop-2-enamide
CID 108836628
(Z)-2-cyano-3-(2,3-dimethylanilino)-N-(2-methoxyethyl)prop-2-enamide
CID 108833289
(Z)-3-(3-acetylanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 108836625
(E)-2-cyano-N-(3-methoxypropyl)-3-naphthalen-1-ylprop-2-enamide
CID 6214104
(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-(2-methoxyphenyl)prop-2-enamide
CID 108820969

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-(3-methoxypropyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-(3-methoxypropyl)prop-2-enamide (CID 108836588) is (Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-(3-methoxypropyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-(3-methoxypropyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-(3-methoxypropyl)prop-2-enamide is COCCCNC(=O)/C(C#N)=C\Nc1cccc2c(O)cccc12.
What is the InChIKey of (Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-(3-methoxypropyl)prop-2-enamide?
The InChIKey is MDTJOXKRRLDTTL-SEYXRHQNSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-24-10-4-9-20-18(23)13(11-19)12-21-16-7-2-6-15-14(16)5-3-8-17(15)22/h2-3,5-8,12,21-22H,4,9-10H2,1H3,(H,20,23)/b13-12-.
What are the key properties of (Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-(3-methoxypropyl)prop-2-enamide?
(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-(3-methoxypropyl)prop-2-enamide has a molecular weight of 325.37 g/mol, XLogP of 2.52, 7 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-(3-methoxypropyl)prop-2-enamide is sourced from PubChem (CID 108836588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).