(Z)-3-(3-butoxypropylamino)-N-(3-chloro-4-methylphenyl)-2-cyanoprop-2-enamide

C18H24ClN3O2 — CID 108822072

IUPAC(Z)-3-(3-butoxypropylamino)-N-(3-chloro-4-methylphenyl)-2-cyanoprop-2-enamide
SMILESCCCCOCCCN/C=C(/C#N)C(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C18H24ClN3O2/c1-3-4-9-24-10-5-8-21-13-15(12-20)18(23)22-16-7-6-14(2)17(19)11-16/h6-7,11,13,21H,3-5,8-10H2,1-2H3,(H,22,23)/b15-13-
InChIKeySRYKFZMZPXYPST-SQFISAMPSA-N
MW349.86 g/mol
LogP3.79
Rot. Bonds10

About (Z)-3-(3-butoxypropylamino)-N-(3-chloro-4-methylphenyl)-2-cyanoprop-2-enamide

(Z)-3-(3-butoxypropylamino)-N-(3-chloro-4-methylphenyl)-2-cyanoprop-2-enamide (PubChem CID 108822072) has the molecular formula C18H24ClN3O2 and a molecular weight of 349.86 g/mol. Its IUPAC name is (Z)-3-(3-butoxypropylamino)-N-(3-chloro-4-methylphenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3-butoxypropylamino)-N-(3-chloro-4-methylphenyl)-2-cyanoprop-2-enamide
PubChem CID108822072
Molecular FormulaC18H24ClN3O2
Molecular Weight349.86 g/mol
Exact Mass349.16
IUPAC Name(Z)-3-(3-butoxypropylamino)-N-(3-chloro-4-methylphenyl)-2-cyanoprop-2-enamide
SMILESCCCCOCCCN/C=C(/C#N)C(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C18H24ClN3O2/c1-3-4-9-24-10-5-8-21-13-15(12-20)18(23)22-16-7-6-14(2)17(19)11-16/h6-7,11,13,21H,3-5,8-10H2,1-2H3,(H,22,23)/b15-13-
InChIKeySRYKFZMZPXYPST-SQFISAMPSA-N
XLogP3.79
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 53.79
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)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enamide
CID 108822198
(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(pentylamino)prop-2-enamide
CID 108825900
(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(3-phenylpropylamino)prop-2-enamide
CID 108822372
(Z)-3-(2-acetamidoethylamino)-N-(3-chloro-4-methylphenyl)-2-cyanoprop-2-enamide
CID 108822276
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(3-ethoxypropylamino)prop-2-enamide
CID 108852165
(Z)-N-(4-acetamidophenyl)-2-cyano-3-(pentylamino)prop-2-enamide
CID 108818603
(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enamide
CID 108825926
4-[[(Z)-3-(3-chloro-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108823151
methyl 2-[[(Z)-3-(3-butoxypropylamino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851437
(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide
CID 108822257
(Z)-N-(4-acetylphenyl)-3-(butylamino)-2-cyanoprop-2-enamide
CID 108856267
(Z)-2-cyano-3-(3-ethoxypropylamino)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 108851056

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-butoxypropylamino)-N-(3-chloro-4-methylphenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-(3-butoxypropylamino)-N-(3-chloro-4-methylphenyl)-2-cyanoprop-2-enamide (CID 108822072) is (Z)-3-(3-butoxypropylamino)-N-(3-chloro-4-methylphenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-(3-butoxypropylamino)-N-(3-chloro-4-methylphenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-(3-butoxypropylamino)-N-(3-chloro-4-methylphenyl)-2-cyanoprop-2-enamide is CCCCOCCCN/C=C(/C#N)C(=O)Nc1ccc(C)c(Cl)c1.
What is the InChIKey of (Z)-3-(3-butoxypropylamino)-N-(3-chloro-4-methylphenyl)-2-cyanoprop-2-enamide?
The InChIKey is SRYKFZMZPXYPST-SQFISAMPSA-N. The full InChI is InChI=1S/C18H24ClN3O2/c1-3-4-9-24-10-5-8-21-13-15(12-20)18(23)22-16-7-6-14(2)17(19)11-16/h6-7,11,13,21H,3-5,8-10H2,1-2H3,(H,22,23)/b15-13-.
What are the key properties of (Z)-3-(3-butoxypropylamino)-N-(3-chloro-4-methylphenyl)-2-cyanoprop-2-enamide?
(Z)-3-(3-butoxypropylamino)-N-(3-chloro-4-methylphenyl)-2-cyanoprop-2-enamide has a molecular weight of 349.86 g/mol, XLogP of 3.79, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-butoxypropylamino)-N-(3-chloro-4-methylphenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 108822072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).