(Z)-2-cyano-3-(cyclopropylamino)-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide

C18H23N3O2 — CID 108847917

IUPAC(Z)-2-cyano-3-(cyclopropylamino)-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide
SMILESCCOc1ccc(C)cc1C(C)NC(=O)/C(C#N)=C\NC1CC1
InChIInChI=1S/C18H23N3O2/c1-4-23-17-8-5-12(2)9-16(17)13(3)21-18(22)14(10-19)11-20-15-6-7-15/h5,8-9,11,13,15,20H,4,6-7H2,1-3H3,(H,21,22)/b14-11-
InChIKeyWVDKIONQSWXFMQ-KAMYIIQDSA-N
MW313.40 g/mol
LogP2.73
Rot. Bonds7

About (Z)-2-cyano-3-(cyclopropylamino)-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide

(Z)-2-cyano-3-(cyclopropylamino)-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide (PubChem CID 108847917) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is (Z)-2-cyano-3-(cyclopropylamino)-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(cyclopropylamino)-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide
PubChem CID108847917
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name(Z)-2-cyano-3-(cyclopropylamino)-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide
SMILESCCOc1ccc(C)cc1C(C)NC(=O)/C(C#N)=C\NC1CC1
InChIInChI=1S/C18H23N3O2/c1-4-23-17-8-5-12(2)9-16(17)13(3)21-18(22)14(10-19)11-20-15-6-7-15/h5,8-9,11,13,15,20H,4,6-7H2,1-3H3,(H,21,22)/b14-11-
InChIKeyWVDKIONQSWXFMQ-KAMYIIQDSA-N
XLogP2.73
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.73
H-Bond Donors ≤ 52
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-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-[(2-methylcyclohexyl)amino]prop-2-enamide
CID 108847836
(Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-(2-methylanilino)prop-2-enamide
CID 108847665
(Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-(pyrimidin-2-ylamino)prop-2-enamide
CID 108847799
(Z)-3-(2-amino-5-methylanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide
CID 108847963
2-[[(Z)-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
CID 108847730
(Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-[1-(4-ethylphenyl)ethylamino]prop-2-enamide
CID 108847738
(Z)-3-(2-chloroanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide
CID 108847673
(Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-2-enamide
CID 108847739
methyl 4-[[(Z)-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoate
CID 108847867
(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide
CID 108847956
(Z)-2-cyano-3-[3-(dimethylamino)propylamino]-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide
CID 108847834
(Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-[methyl-(1-methylpiperidin-4-yl)amino]prop-2-enamide
CID 108847711

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(cyclopropylamino)-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(cyclopropylamino)-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide (CID 108847917) is (Z)-2-cyano-3-(cyclopropylamino)-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(cyclopropylamino)-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(cyclopropylamino)-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide is CCOc1ccc(C)cc1C(C)NC(=O)/C(C#N)=C\NC1CC1.
What is the InChIKey of (Z)-2-cyano-3-(cyclopropylamino)-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide?
The InChIKey is WVDKIONQSWXFMQ-KAMYIIQDSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-4-23-17-8-5-12(2)9-16(17)13(3)21-18(22)14(10-19)11-20-15-6-7-15/h5,8-9,11,13,15,20H,4,6-7H2,1-3H3,(H,21,22)/b14-11-.
What are the key properties of (Z)-2-cyano-3-(cyclopropylamino)-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide?
(Z)-2-cyano-3-(cyclopropylamino)-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide has a molecular weight of 313.40 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(cyclopropylamino)-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 108847917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).