(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide

C23H31N3O — CID 108822693

IUPAC(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
SMILESCc1cccc(C(C)C)c1NC(=O)/C(C#N)=C\NC(C)C1CC2CCC1C2
InChIInChI=1S/C23H31N3O/c1-14(2)20-7-5-6-15(3)22(20)26-23(27)19(12-24)13-25-16(4)21-11-17-8-9-18(21)10-17/h5-7,13-14,16-18,21,25H,8-11H2,1-4H3,(H,26,27)/b19-13-
InChIKeyUSUDDOIJCJMFKH-UYRXBGFRSA-N
MW365.52 g/mol
LogP4.88
Rot. Bonds6

About (Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide

(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide (PubChem CID 108822693) has the molecular formula C23H31N3O and a molecular weight of 365.52 g/mol. Its IUPAC name is (Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
PubChem CID108822693
Molecular FormulaC23H31N3O
Molecular Weight365.52 g/mol
Exact Mass365.25
IUPAC Name(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
SMILESCc1cccc(C(C)C)c1NC(=O)/C(C#N)=C\NC(C)C1CC2CCC1C2
InChIInChI=1S/C23H31N3O/c1-14(2)20-7-5-6-15(3)22(20)26-23(27)19(12-24)13-25-16(4)21-11-17-8-9-18(21)10-17/h5-7,13-14,16-18,21,25H,8-11H2,1-4H3,(H,26,27)/b19-13-
InChIKeyUSUDDOIJCJMFKH-UYRXBGFRSA-N
XLogP4.88
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 54.88
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-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 108823812
4-[[(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108823439
(Z)-2-cyano-3-[(2-methylcyclohexyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 108822574
(Z)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108822483
(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)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
CID 108853913
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 11913397
(Z)-3-(2-chloroanilino)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 108822411
(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 108822461
(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 108836820
(Z)-3-(2-tert-butylanilino)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 108822629

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide (CID 108822693) is (Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide is Cc1cccc(C(C)C)c1NC(=O)/C(C#N)=C\NC(C)C1CC2CCC1C2.
What is the InChIKey of (Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is USUDDOIJCJMFKH-UYRXBGFRSA-N. The full InChI is InChI=1S/C23H31N3O/c1-14(2)20-7-5-6-15(3)22(20)26-23(27)19(12-24)13-25-16(4)21-11-17-8-9-18(21)10-17/h5-7,13-14,16-18,21,25H,8-11H2,1-4H3,(H,26,27)/b19-13-.
What are the key properties of (Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide?
(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 365.52 g/mol, XLogP of 4.88, 6 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]-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 108822693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).