(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide

C20H24ClN3O — CID 108823812

IUPAC(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
SMILESCc1c(Cl)cccc1NC(=O)/C(C#N)=C\NC(C)C1CC2CCC1C2
InChIInChI=1S/C20H24ClN3O/c1-12-18(21)4-3-5-19(12)24-20(25)16(10-22)11-23-13(2)17-9-14-6-7-15(17)8-14/h3-5,11,13-15,17,23H,6-9H2,1-2H3,(H,24,25)/b16-11-
InChIKeyLUFLZMDHIHTNKH-WJDWOHSUSA-N
MW357.89 g/mol
LogP4.41
Rot. Bonds5

About (Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide

(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide (PubChem CID 108823812) has the molecular formula C20H24ClN3O and a molecular weight of 357.89 g/mol. Its IUPAC name is (Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
PubChem CID108823812
Molecular FormulaC20H24ClN3O
Molecular Weight357.89 g/mol
Exact Mass357.16
IUPAC Name(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
SMILESCc1c(Cl)cccc1NC(=O)/C(C#N)=C\NC(C)C1CC2CCC1C2
InChIInChI=1S/C20H24ClN3O/c1-12-18(21)4-3-5-19(12)24-20(25)16(10-22)11-23-13(2)17-9-14-6-7-15(17)8-14/h3-5,11,13-15,17,23H,6-9H2,1-2H3,(H,24,25)/b16-11-
InChIKeyLUFLZMDHIHTNKH-WJDWOHSUSA-N
XLogP4.41
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.89
LogP ≤ 54.41
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'}

Analyze (Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide with MolForge

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Related Compounds

(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(propan-2-ylamino)prop-2-enamide
CID 108823544
(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
CID 108853913
(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 108822693
4-[[(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108823439
(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
CID 108852421
(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 108863547
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide
CID 108823711
(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 108836820
(Z)-3-(4-acetylanilino)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 108823616
(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-(piperazine-1-carbonyl)prop-2-enenitrile
CID 108820083
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-piperidin-1-ylprop-2-enamide
CID 108823632
1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(2,3-dimethylphenyl)urea
CID 6465340

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide (CID 108823812) is (Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide is Cc1c(Cl)cccc1NC(=O)/C(C#N)=C\NC(C)C1CC2CCC1C2.
What is the InChIKey of (Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide?
The InChIKey is LUFLZMDHIHTNKH-WJDWOHSUSA-N. The full InChI is InChI=1S/C20H24ClN3O/c1-12-18(21)4-3-5-19(12)24-20(25)16(10-22)11-23-13(2)17-9-14-6-7-15(17)8-14/h3-5,11,13-15,17,23H,6-9H2,1-2H3,(H,24,25)/b16-11-.
What are the key properties of (Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide?
(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide has a molecular weight of 357.89 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 108823812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).