(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(pentylamino)prop-2-enamide

C16H20ClN3O2 — CID 108825900

IUPAC(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(pentylamino)prop-2-enamide
SMILESCCCCCN/C=C(/C#N)C(=O)Nc1ccc(OC)c(Cl)c1
InChIInChI=1S/C16H20ClN3O2/c1-3-4-5-8-19-11-12(10-18)16(21)20-13-6-7-15(22-2)14(17)9-13/h6-7,9,11,19H,3-5,8H2,1-2H3,(H,20,21)/b12-11-
InChIKeyTXFRJPURPDHXOV-QXMHVHEDSA-N
MW321.81 g/mol
LogP3.47
Rot. Bonds8

About (Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(pentylamino)prop-2-enamide

(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(pentylamino)prop-2-enamide (PubChem CID 108825900) has the molecular formula C16H20ClN3O2 and a molecular weight of 321.81 g/mol. Its IUPAC name is (Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(pentylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(pentylamino)prop-2-enamide
PubChem CID108825900
Molecular FormulaC16H20ClN3O2
Molecular Weight321.81 g/mol
Exact Mass321.12
IUPAC Name(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(pentylamino)prop-2-enamide
SMILESCCCCCN/C=C(/C#N)C(=O)Nc1ccc(OC)c(Cl)c1
InChIInChI=1S/C16H20ClN3O2/c1-3-4-5-8-19-11-12(10-18)16(21)20-13-6-7-15(22-2)14(17)9-13/h6-7,9,11,19H,3-5,8H2,1-2H3,(H,20,21)/b12-11-
InChIKeyTXFRJPURPDHXOV-QXMHVHEDSA-N
XLogP3.47
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 53.47
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-methoxyphenyl)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enamide
CID 108825926
3-[[(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid
CID 108825748
(Z)-N-(3-chloro-4-methoxyphenyl)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enamide
CID 108826088
(Z)-N-(3-chloro-4-methoxyphenyl)-3-[2-(2-chlorophenyl)ethylamino]-2-cyanoprop-2-enamide
CID 108826083
(Z)-3-[2-(2-bromophenyl)ethylamino]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108826084
(Z)-3-(3-butoxypropylamino)-N-(3-chloro-4-methylphenyl)-2-cyanoprop-2-enamide
CID 108822072
(Z)-N-(4-acetamidophenyl)-2-cyano-3-(pentylamino)prop-2-enamide
CID 108818603
N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 2791527
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(4-phenylbutylamino)prop-2-enamide
CID 108815301
(Z)-3-(5-chloro-2-methoxyanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108825775
(Z)-N-(4-butylphenyl)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enamide
CID 108828035
(Z)-3-(4-anilinoanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108825933

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(pentylamino)prop-2-enamide?
The IUPAC name of (Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(pentylamino)prop-2-enamide (CID 108825900) is (Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(pentylamino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(pentylamino)prop-2-enamide?
The canonical SMILES for (Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(pentylamino)prop-2-enamide is CCCCCN/C=C(/C#N)C(=O)Nc1ccc(OC)c(Cl)c1.
What is the InChIKey of (Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(pentylamino)prop-2-enamide?
The InChIKey is TXFRJPURPDHXOV-QXMHVHEDSA-N. The full InChI is InChI=1S/C16H20ClN3O2/c1-3-4-5-8-19-11-12(10-18)16(21)20-13-6-7-15(22-2)14(17)9-13/h6-7,9,11,19H,3-5,8H2,1-2H3,(H,20,21)/b12-11-.
What are the key properties of (Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(pentylamino)prop-2-enamide?
(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(pentylamino)prop-2-enamide has a molecular weight of 321.81 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(pentylamino)prop-2-enamide is sourced from PubChem (CID 108825900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).