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

C15H18N4O2 — CID 108821493

IUPAC(Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(2-methylphenyl)prop-2-enamide
SMILESCc1ccccc1NC(=O)/C(C#N)=C\N(C=O)CCCN
InChIInChI=1S/C15H18N4O2/c1-12-5-2-3-6-14(12)18-15(21)13(9-17)10-19(11-20)8-4-7-16/h2-3,5-6,10-11H,4,7-8,16H2,1H3,(H,18,21)/b13-10-
InChIKeyDYBQLKOZMLWFTN-RAXLEYEMSA-N
MW286.34 g/mol
LogP1.15
Rot. Bonds7

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

(Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(2-methylphenyl)prop-2-enamide (PubChem CID 108821493) has the molecular formula C15H18N4O2 and a molecular weight of 286.34 g/mol. Its IUPAC name is (Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(2-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(2-methylphenyl)prop-2-enamide
PubChem CID108821493
Molecular FormulaC15H18N4O2
Molecular Weight286.34 g/mol
Exact Mass286.14
IUPAC Name(Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(2-methylphenyl)prop-2-enamide
SMILESCc1ccccc1NC(=O)/C(C#N)=C\N(C=O)CCCN
InChIInChI=1S/C15H18N4O2/c1-12-5-2-3-6-14(12)18-15(21)13(9-17)10-19(11-20)8-4-7-16/h2-3,5-6,10-11H,4,7-8,16H2,1H3,(H,18,21)/b13-10-
InChIKeyDYBQLKOZMLWFTN-RAXLEYEMSA-N
XLogP1.15
TPSA99.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 51.15
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-(2,3-dimethylphenyl)prop-2-enamide
CID 108857562
(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)-2-cyano-3-(dipropylamino)-N-(2-methylphenyl)prop-2-enamide
CID 108821492
(Z)-2-cyano-3-(5-hydroxypentylamino)-N-(2-methylphenyl)prop-2-enamide
CID 108821462
(Z)-2-cyano-N-(2-methylphenyl)-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide
CID 108821467
N-(3-aminopropyl)-N-[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]formamide
CID 108861616
(Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
CID 108843438
3-(2-chlorophenyl)-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 4796926
(Z)-2-cyano-N-(2-methylphenyl)-3-[(4-methylphenyl)methylamino]prop-2-enamide
CID 108821400

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(2-methylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(2-methylphenyl)prop-2-enamide (CID 108821493) is (Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(2-methylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(2-methylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(2-methylphenyl)prop-2-enamide is Cc1ccccc1NC(=O)/C(C#N)=C\N(C=O)CCCN.
What is the InChIKey of (Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(2-methylphenyl)prop-2-enamide?
The InChIKey is DYBQLKOZMLWFTN-RAXLEYEMSA-N. The full InChI is InChI=1S/C15H18N4O2/c1-12-5-2-3-6-14(12)18-15(21)13(9-17)10-19(11-20)8-4-7-16/h2-3,5-6,10-11H,4,7-8,16H2,1H3,(H,18,21)/b13-10-.
What are the key properties of (Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(2-methylphenyl)prop-2-enamide?
(Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(2-methylphenyl)prop-2-enamide has a molecular weight of 286.34 g/mol, XLogP of 1.15, 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-methylphenyl)prop-2-enamide is sourced from PubChem (CID 108821493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).