(Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide

C14H14Cl2N4O2 — CID 108828939

IUPAC(Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide
SMILESN#C/C(=C/N(C=O)CCCN)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H14Cl2N4O2/c15-11-2-3-13(12(16)6-11)19-14(22)10(7-18)8-20(9-21)5-1-4-17/h2-3,6,8-9H,1,4-5,17H2,(H,19,22)/b10-8-
InChIKeyVVULTLJRFFKVQX-NTMALXAHSA-N
MW341.20 g/mol
LogP2.15
Rot. Bonds7

About (Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide

(Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide (PubChem CID 108828939) has the molecular formula C14H14Cl2N4O2 and a molecular weight of 341.20 g/mol. Its IUPAC name is (Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide
PubChem CID108828939
Molecular FormulaC14H14Cl2N4O2
Molecular Weight341.20 g/mol
Exact Mass340.05
IUPAC Name(Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide
SMILESN#C/C(=C/N(C=O)CCCN)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H14Cl2N4O2/c15-11-2-3-13(12(16)6-11)19-14(22)10(7-18)8-20(9-21)5-1-4-17/h2-3,6,8-9H,1,4-5,17H2,(H,19,22)/b10-8-
InChIKeyVVULTLJRFFKVQX-NTMALXAHSA-N
XLogP2.15
TPSA99.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.20
LogP ≤ 52.15
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-methylphenyl)prop-2-enamide
CID 108821493
(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-[butyl(methyl)amino]-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide
CID 108828936
(Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 108851972
(Z)-2-cyano-3-(dibenzylamino)-N-(2,4-dichlorophenyl)prop-2-enamide
CID 108828890
(Z)-3-[3-aminopropyl(formyl)amino]-N-(4-butylphenyl)-2-cyanoprop-2-enamide
CID 108828204
2-[[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]amino]acetic acid
CID 108828792
4-[[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]amino]butanoic acid
CID 108828797
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-(dipropylamino)prop-2-enamide
CID 108825593
(Z)-N-(4-amino-2-chlorophenyl)-3-[bis(2-methoxyethyl)amino]-2-cyanoprop-2-enamide
CID 108859647
(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[4-(diethylamino)anilino]prop-2-enamide
CID 108828963

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide (CID 108828939) is (Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide is N#C/C(=C/N(C=O)CCCN)C(=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of (Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide?
The InChIKey is VVULTLJRFFKVQX-NTMALXAHSA-N. The full InChI is InChI=1S/C14H14Cl2N4O2/c15-11-2-3-13(12(16)6-11)19-14(22)10(7-18)8-20(9-21)5-1-4-17/h2-3,6,8-9H,1,4-5,17H2,(H,19,22)/b10-8-.
What are the key properties of (Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide?
(Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide has a molecular weight of 341.20 g/mol, XLogP of 2.15, 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-(2,4-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 108828939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).