(Z)-3-(3-chloropropylamino)-2-cyano-N-(2,5-dimethoxyphenyl)prop-2-enamide

C15H18ClN3O3 — CID 108850364

IUPAC(Z)-3-(3-chloropropylamino)-2-cyano-N-(2,5-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(OC)c(NC(=O)/C(C#N)=C\NCCCCl)c1
InChIInChI=1S/C15H18ClN3O3/c1-21-12-4-5-14(22-2)13(8-12)19-15(20)11(9-17)10-18-7-3-6-16/h4-5,8,10,18H,3,6-7H2,1-2H3,(H,19,20)/b11-10-
InChIKeyUYPXRTAAVHXSAI-KHPPLWFESA-N
MW323.78 g/mol
LogP2.27
Rot. Bonds8

About (Z)-3-(3-chloropropylamino)-2-cyano-N-(2,5-dimethoxyphenyl)prop-2-enamide

(Z)-3-(3-chloropropylamino)-2-cyano-N-(2,5-dimethoxyphenyl)prop-2-enamide (PubChem CID 108850364) has the molecular formula C15H18ClN3O3 and a molecular weight of 323.78 g/mol. Its IUPAC name is (Z)-3-(3-chloropropylamino)-2-cyano-N-(2,5-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3-chloropropylamino)-2-cyano-N-(2,5-dimethoxyphenyl)prop-2-enamide
PubChem CID108850364
Molecular FormulaC15H18ClN3O3
Molecular Weight323.78 g/mol
Exact Mass323.10
IUPAC Name(Z)-3-(3-chloropropylamino)-2-cyano-N-(2,5-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(OC)c(NC(=O)/C(C#N)=C\NCCCCl)c1
InChIInChI=1S/C15H18ClN3O3/c1-21-12-4-5-14(22-2)13(8-12)19-15(20)11(9-17)10-18-7-3-6-16/h4-5,8,10,18H,3,6-7H2,1-2H3,(H,19,20)/b11-10-
InChIKeyUYPXRTAAVHXSAI-KHPPLWFESA-N
XLogP2.27
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(2-chloroethylamino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108827711
(Z)-2-cyano-3-(2,5-dimethoxyanilino)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 108858177
(Z)-2-cyano-N-(2,5-dimethoxyphenyl)-3-[(2-fluorophenyl)methylamino]prop-2-enamide
CID 108850526
(Z)-2-cyano-3-(2,6-dichloroanilino)-N-(2,5-dimethoxyphenyl)prop-2-enamide
CID 108850548
(Z)-2-cyano-3-[2-(4-methoxyphenoxy)ethylamino]-N-(2-methoxyphenyl)prop-2-enamide
CID 108821155
(Z)-3-(2-chloroethylamino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 108828456
methyl 2-[[(Z)-3-(3-chloropropylamino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851483
(Z)-2-cyano-3-(2,5-dimethoxyanilino)-N-(4-methoxyphenyl)prop-2-enamide
CID 108828446
(Z)-3-(3-chloropropylamino)-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
CID 108843281
(Z)-2-cyano-N-(2,5-dimethoxyphenyl)-3-(2-hydroxy-5-methylanilino)prop-2-enamide
CID 108850428
(Z)-3-(2-acetamidoethylamino)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 108858345
(E)-2-cyano-N-(2,5-dimethoxyphenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19172841

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-chloropropylamino)-2-cyano-N-(2,5-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(3-chloropropylamino)-2-cyano-N-(2,5-dimethoxyphenyl)prop-2-enamide (CID 108850364) is (Z)-3-(3-chloropropylamino)-2-cyano-N-(2,5-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(3-chloropropylamino)-2-cyano-N-(2,5-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(3-chloropropylamino)-2-cyano-N-(2,5-dimethoxyphenyl)prop-2-enamide is COc1ccc(OC)c(NC(=O)/C(C#N)=C\NCCCCl)c1.
What is the InChIKey of (Z)-3-(3-chloropropylamino)-2-cyano-N-(2,5-dimethoxyphenyl)prop-2-enamide?
The InChIKey is UYPXRTAAVHXSAI-KHPPLWFESA-N. The full InChI is InChI=1S/C15H18ClN3O3/c1-21-12-4-5-14(22-2)13(8-12)19-15(20)11(9-17)10-18-7-3-6-16/h4-5,8,10,18H,3,6-7H2,1-2H3,(H,19,20)/b11-10-.
What are the key properties of (Z)-3-(3-chloropropylamino)-2-cyano-N-(2,5-dimethoxyphenyl)prop-2-enamide?
(Z)-3-(3-chloropropylamino)-2-cyano-N-(2,5-dimethoxyphenyl)prop-2-enamide has a molecular weight of 323.78 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-chloropropylamino)-2-cyano-N-(2,5-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 108850364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).