(Z)-3-(3-acetylanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide

C16H19N3O3 — CID 108836625

IUPAC(Z)-3-(3-acetylanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
SMILESCOCCCNC(=O)/C(C#N)=C\Nc1cccc(C(C)=O)c1
InChIInChI=1S/C16H19N3O3/c1-12(20)13-5-3-6-15(9-13)19-11-14(10-17)16(21)18-7-4-8-22-2/h3,5-6,9,11,19H,4,7-8H2,1-2H3,(H,18,21)/b14-11-
InChIKeyMKABCWBAPLBLJO-KAMYIIQDSA-N
MW301.35 g/mol
LogP1.86
Rot. Bonds8

About (Z)-3-(3-acetylanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide

(Z)-3-(3-acetylanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide (PubChem CID 108836625) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is (Z)-3-(3-acetylanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3-acetylanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
PubChem CID108836625
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name(Z)-3-(3-acetylanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
SMILESCOCCCNC(=O)/C(C#N)=C\Nc1cccc(C(C)=O)c1
InChIInChI=1S/C16H19N3O3/c1-12(20)13-5-3-6-15(9-13)19-11-14(10-17)16(21)18-7-4-8-22-2/h3,5-6,9,11,19H,4,7-8H2,1-2H3,(H,18,21)/b14-11-
InChIKeyMKABCWBAPLBLJO-KAMYIIQDSA-N
XLogP1.86
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.86
H-Bond Donors ≤ 52
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)-3-(3-acetylanilino)-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 108833287
methyl 3-[[(Z)-3-(3-butoxypropylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108837213
(Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(3-methoxypropyl)prop-2-enamide
CID 108836513
(Z)-3-(4-amino-3-chloroanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 108836633
(Z)-2-cyano-3-(2,6-diethylanilino)-N-(3-methoxypropyl)prop-2-enamide
CID 108836605
(Z)-3-(3-acetylanilino)-N-benzyl-2-cyanoprop-2-enamide
CID 108842189
(Z)-N-acetyl-3-(3-acetylanilino)-2-cyanoprop-2-enamide
CID 98698649
(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-(3-methoxypropyl)prop-2-enamide
CID 108836588
(Z)-2-cyano-3-(2,5-dimethylanilino)-N-(3-methoxypropyl)prop-2-enamide
CID 108836770
(Z)-3-(3-acetylanilino)-N-[(2-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108835879
(Z)-N-butyl-2-cyano-3-(3-fluoroanilino)prop-2-enamide
CID 108833823
(Z)-2-cyano-N-(3-methoxypropyl)-3-(pyridin-2-ylamino)prop-2-enamide
CID 108836709

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-acetylanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide?
The IUPAC name of (Z)-3-(3-acetylanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide (CID 108836625) is (Z)-3-(3-acetylanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(3-acetylanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(3-acetylanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide is COCCCNC(=O)/C(C#N)=C\Nc1cccc(C(C)=O)c1.
What is the InChIKey of (Z)-3-(3-acetylanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide?
The InChIKey is MKABCWBAPLBLJO-KAMYIIQDSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-12(20)13-5-3-6-15(9-13)19-11-14(10-17)16(21)18-7-4-8-22-2/h3,5-6,9,11,19H,4,7-8H2,1-2H3,(H,18,21)/b14-11-.
What are the key properties of (Z)-3-(3-acetylanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide?
(Z)-3-(3-acetylanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide has a molecular weight of 301.35 g/mol, XLogP of 1.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-acetylanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide is sourced from PubChem (CID 108836625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).