(Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide

C16H20N4O2 — CID 108857562

IUPAC(Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
SMILESCc1cccc(NC(=O)/C(C#N)=C\N(C=O)CCCN)c1C
InChIInChI=1S/C16H20N4O2/c1-12-5-3-6-15(13(12)2)19-16(22)14(9-18)10-20(11-21)8-4-7-17/h3,5-6,10-11H,4,7-8,17H2,1-2H3,(H,19,22)/b14-10-
InChIKeyUOAPEPMKDKLBSL-UVTDQMKNSA-N
MW300.36 g/mol
LogP1.46
Rot. Bonds7

About (Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide

(Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide (PubChem CID 108857562) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is (Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
PubChem CID108857562
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name(Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
SMILESCc1cccc(NC(=O)/C(C#N)=C\N(C=O)CCCN)c1C
InChIInChI=1S/C16H20N4O2/c1-12-5-3-6-15(13(12)2)19-16(22)14(9-18)10-20(11-21)8-4-7-17/h3,5-6,10-11H,4,7-8,17H2,1-2H3,(H,19,22)/b14-10-
InChIKeyUOAPEPMKDKLBSL-UVTDQMKNSA-N
XLogP1.46
TPSA99.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methylphenyl)prop-2-enamide
CID 108821493
(Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide
CID 108843029
(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)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 108851972
(Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 108857509
ethyl 5-[(E)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9353311
(E)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-fluorophenyl)prop-2-enamide
CID 51167071
2-cyano-N-(2,3-dimethylphenyl)-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enamide
CID 4056707
(Z)-2-cyano-3-(dipropylamino)-N-(2-methylphenyl)prop-2-enamide
CID 108821492
(E)-2-cyano-N-(2,3-dimethylphenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 27129602
4-[[(Z)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]amino]benzamide
CID 108857584

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide (CID 108857562) is (Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide is Cc1cccc(NC(=O)/C(C#N)=C\N(C=O)CCCN)c1C.
What is the InChIKey of (Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide?
The InChIKey is UOAPEPMKDKLBSL-UVTDQMKNSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-12-5-3-6-15(13(12)2)19-16(22)14(9-18)10-20(11-21)8-4-7-17/h3,5-6,10-11H,4,7-8,17H2,1-2H3,(H,19,22)/b14-10-.
What are the key properties of (Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide?
(Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide has a molecular weight of 300.36 g/mol, XLogP of 1.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 108857562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).