(E)-N-butyl-N-[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]-3-phenylprop-2-enamide

C21H28N2O — CID 50938190

IUPAC(E)-N-butyl-N-[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]-3-phenylprop-2-enamide
SMILESCCCCN(C(=O)/C=C/c1ccccc1)C1=C[C@H]2CC[C@H](C1)N2C
InChIInChI=1S/C21H28N2O/c1-3-4-14-23(20-15-18-11-12-19(16-20)22(18)2)21(24)13-10-17-8-6-5-7-9-17/h5-10,13,15,18-19H,3-4,11-12,14,16H2,1-2H3/b13-10+/t18-,19-/m1/s1
InChIKeyJIKAVSKPMLXRKC-LIVJGKJPSA-N
MW324.47 g/mol
LogP4.08
Rot. Bonds6

About (E)-N-butyl-N-[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]-3-phenylprop-2-enamide

(E)-N-butyl-N-[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]-3-phenylprop-2-enamide (PubChem CID 50938190) has the molecular formula C21H28N2O and a molecular weight of 324.47 g/mol. Its IUPAC name is (E)-N-butyl-N-[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-butyl-N-[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]-3-phenylprop-2-enamide
PubChem CID50938190
Molecular FormulaC21H28N2O
Molecular Weight324.47 g/mol
Exact Mass324.22
IUPAC Name(E)-N-butyl-N-[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]-3-phenylprop-2-enamide
SMILESCCCCN(C(=O)/C=C/c1ccccc1)C1=C[C@H]2CC[C@H](C1)N2C
InChIInChI=1S/C21H28N2O/c1-3-4-14-23(20-15-18-11-12-19(16-20)22(18)2)21(24)13-10-17-8-6-5-7-9-17/h5-10,13,15,18-19H,3-4,11-12,14,16H2,1-2H3/b13-10+/t18-,19-/m1/s1
InChIKeyJIKAVSKPMLXRKC-LIVJGKJPSA-N
XLogP4.08
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-N-butyl-N-[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]-3-phenylprop-2-enamide with MolForge

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Launch Full Analysis

Related Compounds

N-butyl-4-chloro-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)benzamide
CID 2837546
N-butyl-3,5-dimethyl-N-[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzamide
CID 51005782
N-butyl-2,4-dimethyl-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)benzamide;hydrochloride
CID 11726191
(E)-N-butyl-N-naphthalen-1-yl-3-phenylprop-2-enamide
CID 102223656
2-[pentyl(3-phenylprop-2-enoyl)amino]benzoic acid
CID 67409211
N-butyl-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)-3-phenylprop-2-enamide
CID 91140325
4-fluoro-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]-N-(2-phenylethyl)benzamide
CID 1114031
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)benzamide;hydron;chloride
CID 651163
N-ethyl-N-(2-iodophenyl)-3-phenylprop-2-enamide
CID 165178394
N-(4-aminocyclohexyl)-3-phenyl-N-propylprop-2-enamide
CID 79116877
(E)-N-butyl-N-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-phenylprop-2-enamide
CID 42711527
(E)-N-[(1-methylpiperidin-3-yl)methyl]-N,3-diphenylprop-2-enamide
CID 6435644

Frequently Asked Questions

What is the IUPAC name of (E)-N-butyl-N-[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-butyl-N-[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]-3-phenylprop-2-enamide (CID 50938190) is (E)-N-butyl-N-[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-butyl-N-[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-butyl-N-[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]-3-phenylprop-2-enamide is CCCCN(C(=O)/C=C/c1ccccc1)C1=C[C@H]2CC[C@H](C1)N2C.
What is the InChIKey of (E)-N-butyl-N-[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]-3-phenylprop-2-enamide?
The InChIKey is JIKAVSKPMLXRKC-LIVJGKJPSA-N. The full InChI is InChI=1S/C21H28N2O/c1-3-4-14-23(20-15-18-11-12-19(16-20)22(18)2)21(24)13-10-17-8-6-5-7-9-17/h5-10,13,15,18-19H,3-4,11-12,14,16H2,1-2H3/b13-10+/t18-,19-/m1/s1.
What are the key properties of (E)-N-butyl-N-[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]-3-phenylprop-2-enamide?
(E)-N-butyl-N-[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]-3-phenylprop-2-enamide has a molecular weight of 324.47 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-butyl-N-[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 50938190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).