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

C14H16ClN3O2 — CID 108843281

IUPAC(Z)-3-(3-chloropropylamino)-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
SMILESCc1cc(O)ccc1NC(=O)/C(C#N)=C\NCCCCl
InChIInChI=1S/C14H16ClN3O2/c1-10-7-12(19)3-4-13(10)18-14(20)11(8-16)9-17-6-2-5-15/h3-4,7,9,17,19H,2,5-6H2,1H3,(H,18,20)/b11-9-
InChIKeyZEMOPBKKYCIXOP-LUAWRHEFSA-N
MW293.75 g/mol
LogP2.27
Rot. Bonds6

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

(Z)-3-(3-chloropropylamino)-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide (PubChem CID 108843281) has the molecular formula C14H16ClN3O2 and a molecular weight of 293.75 g/mol. Its IUPAC name is (Z)-3-(3-chloropropylamino)-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3-chloropropylamino)-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
PubChem CID108843281
Molecular FormulaC14H16ClN3O2
Molecular Weight293.75 g/mol
Exact Mass293.09
IUPAC Name(Z)-3-(3-chloropropylamino)-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
SMILESCc1cc(O)ccc1NC(=O)/C(C#N)=C\NCCCCl
InChIInChI=1S/C14H16ClN3O2/c1-10-7-12(19)3-4-13(10)18-14(20)11(8-16)9-17-6-2-5-15/h3-4,7,9,17,19H,2,5-6H2,1H3,(H,18,20)/b11-9-
InChIKeyZEMOPBKKYCIXOP-LUAWRHEFSA-N
XLogP2.27
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 52.27
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-hydroxyphenyl)prop-2-enamide
CID 108827337
ethyl 3-[[(Z)-2-cyano-3-(4-hydroxy-2-methylanilino)-3-oxoprop-1-enyl]amino]propanoate
CID 108843500
4-[[[(Z)-2-cyano-3-(4-hydroxy-2-methylanilino)-3-oxoprop-1-enyl]amino]methyl]benzoic acid
CID 108843339
N-(3-chloropropyl)-N'-(4-hydroxy-2-methylphenyl)oxamide
CID 108509469
methyl 2-[[(Z)-3-(3-chloropropylamino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851483
(Z)-2-cyano-N-(4-hydroxy-2-methylphenyl)-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide
CID 108843376
(Z)-3-(3-chloropropylamino)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 108851855
(Z)-3-(3-chloropropylamino)-2-cyano-N-(2,5-dimethoxyphenyl)prop-2-enamide
CID 108850364
(Z)-2-cyano-3-[3-(diethylamino)propylamino]-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857894
(Z)-3-(3-chloropropylamino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 108825100
(Z)-2-cyano-N-(4-hydroxy-2-methylphenyl)-3-(naphthalen-1-ylamino)prop-2-enamide
CID 108843394
(Z)-2-cyano-N-(4-hydroxy-2-methylphenyl)-3-[(4-methyl-2-pyridinyl)amino]prop-2-enamide
CID 108843479

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-chloropropylamino)-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(3-chloropropylamino)-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide (CID 108843281) is (Z)-3-(3-chloropropylamino)-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(3-chloropropylamino)-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(3-chloropropylamino)-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide is Cc1cc(O)ccc1NC(=O)/C(C#N)=C\NCCCCl.
What is the InChIKey of (Z)-3-(3-chloropropylamino)-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide?
The InChIKey is ZEMOPBKKYCIXOP-LUAWRHEFSA-N. The full InChI is InChI=1S/C14H16ClN3O2/c1-10-7-12(19)3-4-13(10)18-14(20)11(8-16)9-17-6-2-5-15/h3-4,7,9,17,19H,2,5-6H2,1H3,(H,18,20)/b11-9-.
What are the key properties of (Z)-3-(3-chloropropylamino)-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide?
(Z)-3-(3-chloropropylamino)-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide has a molecular weight of 293.75 g/mol, XLogP of 2.27, 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-hydroxy-2-methylphenyl)prop-2-enamide is sourced from PubChem (CID 108843281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).