(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(5-hydroxypentylamino)prop-2-enamide

C16H20ClN3O2 — CID 108823700

IUPAC(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(5-hydroxypentylamino)prop-2-enamide
SMILESCc1c(Cl)cccc1NC(=O)/C(C#N)=C\NCCCCCO
InChIInChI=1S/C16H20ClN3O2/c1-12-14(17)6-5-7-15(12)20-16(22)13(10-18)11-19-8-3-2-4-9-21/h5-7,11,19,21H,2-4,8-9H2,1H3,(H,20,22)/b13-11-
InChIKeyJTZRAQXVXIOXOJ-QBFSEMIESA-N
MW321.81 g/mol
LogP2.75
Rot. Bonds8

About (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(5-hydroxypentylamino)prop-2-enamide

(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(5-hydroxypentylamino)prop-2-enamide (PubChem CID 108823700) has the molecular formula C16H20ClN3O2 and a molecular weight of 321.81 g/mol. Its IUPAC name is (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(5-hydroxypentylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(5-hydroxypentylamino)prop-2-enamide
PubChem CID108823700
Molecular FormulaC16H20ClN3O2
Molecular Weight321.81 g/mol
Exact Mass321.12
IUPAC Name(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(5-hydroxypentylamino)prop-2-enamide
SMILESCc1c(Cl)cccc1NC(=O)/C(C#N)=C\NCCCCCO
InChIInChI=1S/C16H20ClN3O2/c1-12-14(17)6-5-7-15(12)20-16(22)13(10-18)11-19-8-3-2-4-9-21/h5-7,11,19,21H,2-4,8-9H2,1H3,(H,20,22)/b13-11-
InChIKeyJTZRAQXVXIOXOJ-QBFSEMIESA-N
XLogP2.75
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(5-hydroxypentylamino)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-2-cyano-3-(5-hydroxypentylamino)-N-(2-methylphenyl)prop-2-enamide
CID 108821462
(Z)-3-[2-(4-bromophenyl)ethylamino]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 108823856
(Z)-N-(3-chloro-2-methylphenyl)-3-[(4-chlorophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108823571
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(5-hydroxypentylamino)prop-2-enamide
CID 108859589
(Z)-N-(2-chlorophenyl)-2-cyano-3-(2-hydroxyethylamino)prop-2-enamide
CID 108824466
(Z)-3-(3-chloropropylamino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 108825100
methyl 4-[[[(Z)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzoate
CID 108823834
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(propan-2-ylamino)prop-2-enamide
CID 108823544
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enamide
CID 108823850
(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[3-(diethylamino)propylamino]prop-2-enamide
CID 108825180
(Z)-3-(4-acetylanilino)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 108823616
(Z)-3-[(3-bromophenyl)methylamino]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 108823842

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(5-hydroxypentylamino)prop-2-enamide?
The IUPAC name of (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(5-hydroxypentylamino)prop-2-enamide (CID 108823700) is (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(5-hydroxypentylamino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(5-hydroxypentylamino)prop-2-enamide?
The canonical SMILES for (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(5-hydroxypentylamino)prop-2-enamide is Cc1c(Cl)cccc1NC(=O)/C(C#N)=C\NCCCCCO.
What is the InChIKey of (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(5-hydroxypentylamino)prop-2-enamide?
The InChIKey is JTZRAQXVXIOXOJ-QBFSEMIESA-N. The full InChI is InChI=1S/C16H20ClN3O2/c1-12-14(17)6-5-7-15(12)20-16(22)13(10-18)11-19-8-3-2-4-9-21/h5-7,11,19,21H,2-4,8-9H2,1H3,(H,20,22)/b13-11-.
What are the key properties of (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(5-hydroxypentylamino)prop-2-enamide?
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(5-hydroxypentylamino)prop-2-enamide has a molecular weight of 321.81 g/mol, XLogP of 2.75, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(5-hydroxypentylamino)prop-2-enamide is sourced from PubChem (CID 108823700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).