N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]adamantane-1-carboxamide

C22H33NO — CID 150781593

IUPACN-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]adamantane-1-carboxamide
SMILESCC1(C)[C@H]2CC=C(CCNC(=O)C34CC5CC(CC(C5)C3)C4)[C@@H]1C2
InChIInChI=1S/C22H33NO/c1-21(2)18-4-3-17(19(21)10-18)5-6-23-20(24)22-11-14-7-15(12-22)9-16(8-14)13-22/h3,14-16,18-19H,4-13H2,1-2H3,(H,23,24)/t14?,15?,16?,18-,19-,22?/m0/s1
InChIKeyKBZMMMBGVMFVFL-XJPUKHNYSA-N
MW327.51 g/mol
LogP4.70
Rot. Bonds4

About N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]adamantane-1-carboxamide

N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]adamantane-1-carboxamide (PubChem CID 150781593) has the molecular formula C22H33NO and a molecular weight of 327.51 g/mol. Its IUPAC name is N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]adamantane-1-carboxamide
PubChem CID150781593
Molecular FormulaC22H33NO
Molecular Weight327.51 g/mol
Exact Mass327.26
IUPAC NameN-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]adamantane-1-carboxamide
SMILESCC1(C)[C@H]2CC=C(CCNC(=O)C34CC5CC(CC(C5)C3)C4)[C@@H]1C2
InChIInChI=1S/C22H33NO/c1-21(2)18-4-3-17(19(21)10-18)5-6-23-20(24)22-11-14-7-15(12-22)9-16(8-14)13-22/h3,14-16,18-19H,4-13H2,1-2H3,(H,23,24)/t14?,15?,16?,18-,19-,22?/m0/s1
InChIKeyKBZMMMBGVMFVFL-XJPUKHNYSA-N
XLogP4.70
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.51
LogP ≤ 54.70
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

3-amino-N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-1,2-thiazole-4-carboxamide
CID 118772746
3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]propanoic acid
CID 130925830
N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]adamantane-1-carboxamide
CID 110739344
N-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]adamantane-1-carboxamide
CID 71789691
N-[2-(dimethylamino)ethyl]adamantane-1-carboxamide
CID 3041449
(2S)-2-acetamido-N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-3-(1H-imidazol-5-yl)propanamide
CID 118785895
[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl carbamate
CID 131003222
N-[2-[2-(methylamino)-1,3-thiazol-4-yl]ethyl]adamantane-1-carboxamide
CID 110397924
N-[2-(1-benzothiophen-3-yl)ethyl]adamantane-1-carboxamide
CID 112836999
N-[2-(1,3-oxazol-4-yl)ethyl]adamantane-1-carboxamide
CID 110721981
2-(adamantane-1-carbonylamino)ethyl-diethylazanium
CID 4997383
N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]adamantane-1-carboxamide
CID 110717149

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]adamantane-1-carboxamide?
The IUPAC name of N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]adamantane-1-carboxamide (CID 150781593) is N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]adamantane-1-carboxamide?
The canonical SMILES for N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]adamantane-1-carboxamide is CC1(C)[C@H]2CC=C(CCNC(=O)C34CC5CC(CC(C5)C3)C4)[C@@H]1C2.
What is the InChIKey of N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]adamantane-1-carboxamide?
The InChIKey is KBZMMMBGVMFVFL-XJPUKHNYSA-N. The full InChI is InChI=1S/C22H33NO/c1-21(2)18-4-3-17(19(21)10-18)5-6-23-20(24)22-11-14-7-15(12-22)9-16(8-14)13-22/h3,14-16,18-19H,4-13H2,1-2H3,(H,23,24)/t14?,15?,16?,18-,19-,22?/m0/s1.
What are the key properties of N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]adamantane-1-carboxamide?
N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]adamantane-1-carboxamide has a molecular weight of 327.51 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]adamantane-1-carboxamide is sourced from PubChem (CID 150781593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).