(1R,4S)-3,3-dimethyl-2-methylidene-N-(2-phenylethyl)bicyclo[2.2.1]heptane-1-carboxamide

C19H25NO — CID 98086094

IUPAC(1R,4S)-3,3-dimethyl-2-methylidene-N-(2-phenylethyl)bicyclo[2.2.1]heptane-1-carboxamide
SMILESC=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)NCCc1ccccc1)C2
InChIInChI=1S/C19H25NO/c1-14-18(2,3)16-9-11-19(14,13-16)17(21)20-12-10-15-7-5-4-6-8-15/h4-8,16H,1,9-13H2,2-3H3,(H,20,21)/t16-,19+/m0/s1
InChIKeyZGPWSXZMGYKAKH-QFBILLFUSA-N
MW283.41 g/mol
LogP3.73
Rot. Bonds4

About (1R,4S)-3,3-dimethyl-2-methylidene-N-(2-phenylethyl)bicyclo[2.2.1]heptane-1-carboxamide

(1R,4S)-3,3-dimethyl-2-methylidene-N-(2-phenylethyl)bicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 98086094) has the molecular formula C19H25NO and a molecular weight of 283.41 g/mol. Its IUPAC name is (1R,4S)-3,3-dimethyl-2-methylidene-N-(2-phenylethyl)bicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name(1R,4S)-3,3-dimethyl-2-methylidene-N-(2-phenylethyl)bicyclo[2.2.1]heptane-1-carboxamide
PubChem CID98086094
Molecular FormulaC19H25NO
Molecular Weight283.41 g/mol
Exact Mass283.19
IUPAC Name(1R,4S)-3,3-dimethyl-2-methylidene-N-(2-phenylethyl)bicyclo[2.2.1]heptane-1-carboxamide
SMILESC=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)NCCc1ccccc1)C2
InChIInChI=1S/C19H25NO/c1-14-18(2,3)16-9-11-19(14,13-16)17(21)20-12-10-15-7-5-4-6-8-15/h4-8,16H,1,9-13H2,2-3H3,(H,20,21)/t16-,19+/m0/s1
InChIKeyZGPWSXZMGYKAKH-QFBILLFUSA-N
XLogP3.73
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1S,4R)-3,3-dimethyl-2-methylidene-N-(pyridin-2-ylmethyl)bicyclo[2.2.1]heptane-1-carboxamide
CID 98086099
(1R,4S)-N-benzyl-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 6562236
(1S,4R)-N-benzyl-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 50897670
(1S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
CID 7393392
(1S,4S)-N-[(2R)-2-[(3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl)amino]propyl]-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
CID 53263046
(1R,4R)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
CID 135956704
methyl 2-[[(1R,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate
CID 906543
methyl 2-[[(1S,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate
CID 50903596
(1R,4S)-N-(3-acetylphenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
CID 98085454
N'-(2-methoxybenzoyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbohydrazide
CID 4728572
3,3-dimethyl-2-methylidene-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide
CID 2972478
[(1R,4R)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-(4-phenylpiperazin-1-yl)methanone
CID 7366977

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-3,3-dimethyl-2-methylidene-N-(2-phenylethyl)bicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of (1R,4S)-3,3-dimethyl-2-methylidene-N-(2-phenylethyl)bicyclo[2.2.1]heptane-1-carboxamide (CID 98086094) is (1R,4S)-3,3-dimethyl-2-methylidene-N-(2-phenylethyl)bicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for (1R,4S)-3,3-dimethyl-2-methylidene-N-(2-phenylethyl)bicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for (1R,4S)-3,3-dimethyl-2-methylidene-N-(2-phenylethyl)bicyclo[2.2.1]heptane-1-carboxamide is C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)NCCc1ccccc1)C2.
What is the InChIKey of (1R,4S)-3,3-dimethyl-2-methylidene-N-(2-phenylethyl)bicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is ZGPWSXZMGYKAKH-QFBILLFUSA-N. The full InChI is InChI=1S/C19H25NO/c1-14-18(2,3)16-9-11-19(14,13-16)17(21)20-12-10-15-7-5-4-6-8-15/h4-8,16H,1,9-13H2,2-3H3,(H,20,21)/t16-,19+/m0/s1.
What are the key properties of (1R,4S)-3,3-dimethyl-2-methylidene-N-(2-phenylethyl)bicyclo[2.2.1]heptane-1-carboxamide?
(1R,4S)-3,3-dimethyl-2-methylidene-N-(2-phenylethyl)bicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 283.41 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-3,3-dimethyl-2-methylidene-N-(2-phenylethyl)bicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 98086094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).