(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enamide

C18H25ClN4O2 — CID 108825926

IUPAC(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enamide
SMILESCCN(CC)CCCN/C=C(/C#N)C(=O)Nc1ccc(OC)c(Cl)c1
InChIInChI=1S/C18H25ClN4O2/c1-4-23(5-2)10-6-9-21-13-14(12-20)18(24)22-15-7-8-17(25-3)16(19)11-15/h7-8,11,13,21H,4-6,9-10H2,1-3H3,(H,22,24)/b14-13-
InChIKeyKUQKKBMVPASULQ-YPKPFQOOSA-N
MW364.88 g/mol
LogP3.02
Rot. Bonds10

About (Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enamide

(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enamide (PubChem CID 108825926) has the molecular formula C18H25ClN4O2 and a molecular weight of 364.88 g/mol. Its IUPAC name is (Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enamide
PubChem CID108825926
Molecular FormulaC18H25ClN4O2
Molecular Weight364.88 g/mol
Exact Mass364.17
IUPAC Name(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enamide
SMILESCCN(CC)CCCN/C=C(/C#N)C(=O)Nc1ccc(OC)c(Cl)c1
InChIInChI=1S/C18H25ClN4O2/c1-4-23(5-2)10-6-9-21-13-14(12-20)18(24)22-15-7-8-17(25-3)16(19)11-15/h7-8,11,13,21H,4-6,9-10H2,1-3H3,(H,22,24)/b14-13-
InChIKeyKUQKKBMVPASULQ-YPKPFQOOSA-N
XLogP3.02
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.88
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(pentylamino)prop-2-enamide
CID 108825900
(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enamide
CID 108822198
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-(2-chlorophenyl)ethylamino]-2-cyanoprop-2-enamide
CID 108826083
(Z)-N-(3-chloro-4-methoxyphenyl)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enamide
CID 108826088
(Z)-3-[2-(2-bromophenyl)ethylamino]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108826084
(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[3-(diethylamino)propylamino]prop-2-enamide
CID 108825180
(Z)-3-(5-chloro-2-methoxyanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108825775
(Z)-3-(4-anilinoanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108825933
(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(4-hydroxy-2-methylanilino)prop-2-enamide
CID 108825817
(Z)-3-(3-butoxypropylamino)-N-(3-chloro-4-methylphenyl)-2-cyanoprop-2-enamide
CID 108822072
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(3-phenylpropylamino)prop-2-enamide
CID 108815300

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enamide?
The IUPAC name of (Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enamide (CID 108825926) is (Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enamide.
What is the SMILES notation for (Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enamide?
The canonical SMILES for (Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enamide is CCN(CC)CCCN/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-[3-(diethylamino)propylamino]prop-2-enamide?
The InChIKey is KUQKKBMVPASULQ-YPKPFQOOSA-N. The full InChI is InChI=1S/C18H25ClN4O2/c1-4-23(5-2)10-6-9-21-13-14(12-20)18(24)22-15-7-8-17(25-3)16(19)11-15/h7-8,11,13,21H,4-6,9-10H2,1-3H3,(H,22,24)/b14-13-.
What are the key properties of (Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enamide?
(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enamide has a molecular weight of 364.88 g/mol, XLogP of 3.02, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enamide is sourced from PubChem (CID 108825926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).