(Z)-3-(1-adamantylamino)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide

C21H24ClN3O — CID 108850151

IUPAC(Z)-3-(1-adamantylamino)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
SMILESCc1ccc(Cl)cc1NC(=O)/C(C#N)=C\NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H24ClN3O/c1-13-2-3-18(22)7-19(13)25-20(26)17(11-23)12-24-21-8-14-4-15(9-21)6-16(5-14)10-21/h2-3,7,12,14-16,24H,4-6,8-10H2,1H3,(H,25,26)/b17-12-
InChIKeyVAGWVUYVLWGBCT-ATVHPVEESA-N
MW369.90 g/mol
LogP4.55
Rot. Bonds4

About (Z)-3-(1-adamantylamino)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide

(Z)-3-(1-adamantylamino)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide (PubChem CID 108850151) has the molecular formula C21H24ClN3O and a molecular weight of 369.90 g/mol. Its IUPAC name is (Z)-3-(1-adamantylamino)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(1-adamantylamino)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
PubChem CID108850151
Molecular FormulaC21H24ClN3O
Molecular Weight369.90 g/mol
Exact Mass369.16
IUPAC Name(Z)-3-(1-adamantylamino)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
SMILESCc1ccc(Cl)cc1NC(=O)/C(C#N)=C\NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H24ClN3O/c1-13-2-3-18(22)7-19(13)25-20(26)17(11-23)12-24-21-8-14-4-15(9-21)6-16(5-14)10-21/h2-3,7,12,14-16,24H,4-6,8-10H2,1H3,(H,25,26)/b17-12-
InChIKeyVAGWVUYVLWGBCT-ATVHPVEESA-N
XLogP4.55
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.90
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(1-adamantylamino)-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide
CID 108828978
(Z)-3-(tert-butylamino)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 108849947
(Z)-3-(1-adamantylamino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
CID 108853871
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(4-fluoroanilino)prop-2-enamide
CID 108849985
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(2,3-dimethylanilino)prop-2-enamide
CID 108850000
2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid
CID 108849966
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide
CID 108850092
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108849901
methyl 2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]acetate
CID 108850212
(Z)-3-(1-adamantylamino)-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide
CID 108817058
(Z)-3-(5-chloro-2-methylanilino)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855192
(Z)-3-(1-adamantylamino)-N-tert-butyl-2-cyanoprop-2-enamide
CID 108837897

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1-adamantylamino)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-(1-adamantylamino)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide (CID 108850151) is (Z)-3-(1-adamantylamino)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-(1-adamantylamino)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-(1-adamantylamino)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide is Cc1ccc(Cl)cc1NC(=O)/C(C#N)=C\NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (Z)-3-(1-adamantylamino)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide?
The InChIKey is VAGWVUYVLWGBCT-ATVHPVEESA-N. The full InChI is InChI=1S/C21H24ClN3O/c1-13-2-3-18(22)7-19(13)25-20(26)17(11-23)12-24-21-8-14-4-15(9-21)6-16(5-14)10-21/h2-3,7,12,14-16,24H,4-6,8-10H2,1H3,(H,25,26)/b17-12-.
What are the key properties of (Z)-3-(1-adamantylamino)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide?
(Z)-3-(1-adamantylamino)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide has a molecular weight of 369.90 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1-adamantylamino)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 108850151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).