(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-(3-methoxypropylamino)prop-2-enamide

C14H15Cl2N3O2 — CID 108825426

IUPAC(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-(3-methoxypropylamino)prop-2-enamide
SMILESCOCCCN/C=C(/C#N)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C14H15Cl2N3O2/c1-21-6-2-5-18-9-10(8-17)14(20)19-13-7-11(15)3-4-12(13)16/h3-4,7,9,18H,2,5-6H2,1H3,(H,19,20)/b10-9-
InChIKeyOAJCEJVRWZTAIM-KTKRTIGZSA-N
MW328.20 g/mol
LogP2.97
Rot. Bonds7

About (Z)-2-cyano-N-(2,5-dichlorophenyl)-3-(3-methoxypropylamino)prop-2-enamide

(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-(3-methoxypropylamino)prop-2-enamide (PubChem CID 108825426) has the molecular formula C14H15Cl2N3O2 and a molecular weight of 328.20 g/mol. Its IUPAC name is (Z)-2-cyano-N-(2,5-dichlorophenyl)-3-(3-methoxypropylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-(3-methoxypropylamino)prop-2-enamide
PubChem CID108825426
Molecular FormulaC14H15Cl2N3O2
Molecular Weight328.20 g/mol
Exact Mass327.05
IUPAC Name(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-(3-methoxypropylamino)prop-2-enamide
SMILESCOCCCN/C=C(/C#N)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C14H15Cl2N3O2/c1-21-6-2-5-18-9-10(8-17)14(20)19-13-7-11(15)3-4-12(13)16/h3-4,7,9,18H,2,5-6H2,1H3,(H,19,20)/b10-9-
InChIKeyOAJCEJVRWZTAIM-KTKRTIGZSA-N
XLogP2.97
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.20
LogP ≤ 52.97
H-Bond Donors ≤ 52
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'}

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Related Compounds

(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-(pentylamino)prop-2-enamide
CID 108825527
(Z)-3-(2-chloroethylamino)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
CID 108825474
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-[(4-methoxyphenyl)methylamino]prop-2-enamide
CID 108825437
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-[2-(4-hydroxyphenyl)ethylamino]prop-2-enamide
CID 108825406
(Z)-3-(2-chloroethylamino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108827711
4-[[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]amino]butanoic acid
CID 108828797
methyl 2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]acetate
CID 108850212
(Z)-3-(tert-butylamino)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 108849947
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-(2-methylanilino)prop-2-enamide
CID 108825385
(Z)-3-[(3-chlorophenyl)methylamino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 108836849
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-[2-(1H-indol-3-yl)ethylamino]prop-2-enamide
CID 108825650
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(propylamino)prop-2-enamide
CID 108853620

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(2,5-dichlorophenyl)-3-(3-methoxypropylamino)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(2,5-dichlorophenyl)-3-(3-methoxypropylamino)prop-2-enamide (CID 108825426) is (Z)-2-cyano-N-(2,5-dichlorophenyl)-3-(3-methoxypropylamino)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(2,5-dichlorophenyl)-3-(3-methoxypropylamino)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(2,5-dichlorophenyl)-3-(3-methoxypropylamino)prop-2-enamide is COCCCN/C=C(/C#N)C(=O)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of (Z)-2-cyano-N-(2,5-dichlorophenyl)-3-(3-methoxypropylamino)prop-2-enamide?
The InChIKey is OAJCEJVRWZTAIM-KTKRTIGZSA-N. The full InChI is InChI=1S/C14H15Cl2N3O2/c1-21-6-2-5-18-9-10(8-17)14(20)19-13-7-11(15)3-4-12(13)16/h3-4,7,9,18H,2,5-6H2,1H3,(H,19,20)/b10-9-.
What are the key properties of (Z)-2-cyano-N-(2,5-dichlorophenyl)-3-(3-methoxypropylamino)prop-2-enamide?
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-(3-methoxypropylamino)prop-2-enamide has a molecular weight of 328.20 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(2,5-dichlorophenyl)-3-(3-methoxypropylamino)prop-2-enamide is sourced from PubChem (CID 108825426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).