(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enamide

C20H23ClN4O3 — CID 108852342

IUPAC(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enamide
SMILESCC1(C)CC2CC(C)(CN2/C=C(/C#N)C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C20H23ClN4O3/c1-19(2)7-15-8-20(3,11-19)12-24(15)10-13(9-22)18(26)23-14-4-5-16(21)17(6-14)25(27)28/h4-6,10,15H,7-8,11-12H2,1-3H3,(H,23,26)/b13-10-
InChIKeyNMSCPTCMKZDIRJ-RAXLEYEMSA-N
MW402.88 g/mol
LogP4.49
Rot. Bonds4

About (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enamide

(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enamide (PubChem CID 108852342) has the molecular formula C20H23ClN4O3 and a molecular weight of 402.88 g/mol. Its IUPAC name is (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enamide
PubChem CID108852342
Molecular FormulaC20H23ClN4O3
Molecular Weight402.88 g/mol
Exact Mass402.15
IUPAC Name(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enamide
SMILESCC1(C)CC2CC(C)(CN2/C=C(/C#N)C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C20H23ClN4O3/c1-19(2)7-15-8-20(3,11-19)12-24(15)10-13(9-22)18(26)23-14-4-5-16(21)17(6-14)25(27)28/h4-6,10,15H,7-8,11-12H2,1-3H3,(H,23,26)/b13-10-
InChIKeyNMSCPTCMKZDIRJ-RAXLEYEMSA-N
XLogP4.49
TPSA99.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enamide with MolForge

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Related Compounds

(Z)-2-cyano-N-(4-fluorophenyl)-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enamide
CID 108851974
methyl 4-[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108852480
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(N-methylanilino)prop-2-enamide
CID 108852267
(E)-N-(4-chloro-3-nitrophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 19173103
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(prop-2-enylamino)prop-2-enamide
CID 108852316
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide
CID 108852355
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(dibutylamino)prop-2-enamide
CID 108852298
(Z)-2-cyano-N-(2-methylpropyl)-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enamide
CID 108833030
(Z)-3-[bis(prop-2-enyl)amino]-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
CID 108852238
3-[[(Z)-2-cyano-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enoyl]amino]propanoic acid
CID 108817766
(E)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enamide
CID 6308959
(Z)-3-(4-chloro-2,5-dimethoxyanilino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
CID 108852402

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enamide?
The IUPAC name of (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enamide (CID 108852342) is (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enamide.
What is the SMILES notation for (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enamide?
The canonical SMILES for (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enamide is CC1(C)CC2CC(C)(CN2/C=C(/C#N)C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)C1.
What is the InChIKey of (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enamide?
The InChIKey is NMSCPTCMKZDIRJ-RAXLEYEMSA-N. The full InChI is InChI=1S/C20H23ClN4O3/c1-19(2)7-15-8-20(3,11-19)12-24(15)10-13(9-22)18(26)23-14-4-5-16(21)17(6-14)25(27)28/h4-6,10,15H,7-8,11-12H2,1-3H3,(H,23,26)/b13-10-.
What are the key properties of (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enamide?
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enamide has a molecular weight of 402.88 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enamide is sourced from PubChem (CID 108852342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).