(Z)-3-(3-chloropropylamino)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide

C13H14ClN3O2 — CID 108827337

IUPAC(Z)-3-(3-chloropropylamino)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
SMILESN#C/C(=C/NCCCCl)C(=O)Nc1ccc(O)cc1
InChIInChI=1S/C13H14ClN3O2/c14-6-1-7-16-9-10(8-15)13(19)17-11-2-4-12(18)5-3-11/h2-5,9,16,18H,1,6-7H2,(H,17,19)/b10-9-
InChIKeySGXRHKHCSCVQDS-KTKRTIGZSA-N
MW279.73 g/mol
LogP1.96
Rot. Bonds6

About (Z)-3-(3-chloropropylamino)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide

(Z)-3-(3-chloropropylamino)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide (PubChem CID 108827337) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is (Z)-3-(3-chloropropylamino)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3-chloropropylamino)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
PubChem CID108827337
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Name(Z)-3-(3-chloropropylamino)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
SMILESN#C/C(=C/NCCCCl)C(=O)Nc1ccc(O)cc1
InChIInChI=1S/C13H14ClN3O2/c14-6-1-7-16-9-10(8-15)13(19)17-11-2-4-12(18)5-3-11/h2-5,9,16,18H,1,6-7H2,(H,17,19)/b10-9-
InChIKeySGXRHKHCSCVQDS-KTKRTIGZSA-N
XLogP1.96
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(3-chloropropylamino)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 108851855
(Z)-3-(3-chloropropylamino)-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
CID 108843281
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-(4-phenylbutylamino)prop-2-enamide
CID 108827592
(Z)-N-(4-chlorophenyl)-2-cyano-3-(3-hydroxypropylamino)prop-2-enamide
CID 108860826
(Z)-N-(4-aminophenyl)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]prop-2-enamide
CID 108817949
(Z)-N-(4-acetamidophenyl)-2-cyano-3-(3-hydroxypropylamino)prop-2-enamide
CID 108818647
(Z)-3-(2-chloroethylamino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 108828456
(Z)-N-(4-acetamidophenyl)-2-cyano-3-(pentylamino)prop-2-enamide
CID 108818603
(Z)-N-(4-acetylphenyl)-3-(butylamino)-2-cyanoprop-2-enamide
CID 108856267
(Z)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827562
(Z)-3-(3-chloropropylamino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 108825100
methyl 2-[[(Z)-3-(3-chloropropylamino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851483

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-chloropropylamino)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(3-chloropropylamino)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide (CID 108827337) is (Z)-3-(3-chloropropylamino)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(3-chloropropylamino)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(3-chloropropylamino)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide is N#C/C(=C/NCCCCl)C(=O)Nc1ccc(O)cc1.
What is the InChIKey of (Z)-3-(3-chloropropylamino)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?
The InChIKey is SGXRHKHCSCVQDS-KTKRTIGZSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c14-6-1-7-16-9-10(8-15)13(19)17-11-2-4-12(18)5-3-11/h2-5,9,16,18H,1,6-7H2,(H,17,19)/b10-9-.
What are the key properties of (Z)-3-(3-chloropropylamino)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?
(Z)-3-(3-chloropropylamino)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide has a molecular weight of 279.73 g/mol, XLogP of 1.96, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-chloropropylamino)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 108827337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).