N-[[4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]phenyl]methyl]-3-methylbut-2-enamide

C19H24N2O2 — CID 98350050

IUPACN-[[4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]phenyl]methyl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)NCc1ccc(C(=O)N2C[C@H]3CC[C@H]2C3)cc1
InChIInChI=1S/C19H24N2O2/c1-13(2)9-18(22)20-11-14-3-6-16(7-4-14)19(23)21-12-15-5-8-17(21)10-15/h3-4,6-7,9,15,17H,5,8,10-12H2,1-2H3,(H,20,22)/t15-,17-/m0/s1
InChIKeyHQSUAIVENMJUPF-RDJZCZTQSA-N
MW312.41 g/mol
LogP2.89
Rot. Bonds4

About N-[[4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]phenyl]methyl]-3-methylbut-2-enamide

N-[[4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]phenyl]methyl]-3-methylbut-2-enamide (PubChem CID 98350050) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is N-[[4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]phenyl]methyl]-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-[[4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]phenyl]methyl]-3-methylbut-2-enamide
PubChem CID98350050
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC NameN-[[4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]phenyl]methyl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)NCc1ccc(C(=O)N2C[C@H]3CC[C@H]2C3)cc1
InChIInChI=1S/C19H24N2O2/c1-13(2)9-18(22)20-11-14-3-6-16(7-4-14)19(23)21-12-15-5-8-17(21)10-15/h3-4,6-7,9,15,17H,5,8,10-12H2,1-2H3,(H,20,22)/t15-,17-/m0/s1
InChIKeyHQSUAIVENMJUPF-RDJZCZTQSA-N
XLogP2.89
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-azabicyclo[2.2.1]heptan-2-yl-(4-methylsulfonylphenyl)methanone
CID 47318080
2-azabicyclo[2.2.1]heptan-2-yl-[4-[[cyclopropyl(ethyl)amino]methyl]phenyl]methanone
CID 75419133
2-azabicyclo[2.2.1]heptan-2-yl-(4-hydrazinylphenyl)methanone
CID 62248377
[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone
CID 98470572
N-(4-hydroxycyclohexyl)-4-[(3-methylbut-2-enoylamino)methyl]benzamide
CID 111470046
N-[[4-(3-methyl-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]methyl]prop-2-enamide
CID 166406452
N-[[4-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]phenyl]methyl]acetamide
CID 79404212
2-azabicyclo[2.2.1]heptan-2-yl-(3-hydroxy-4-methoxyphenyl)methanone
CID 79601259
N-[[4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 62917587
1-[(1R,5S)-6-[4-(pyrrolidin-1-ylmethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 133130249
1-[(1S,5R)-6-[4-(pyrrolidin-1-ylmethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 74235165
N-[[4-(4-hydroxypiperidine-1-carbonyl)phenyl]methyl]acetamide
CID 43393426

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]phenyl]methyl]-3-methylbut-2-enamide?
The IUPAC name of N-[[4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]phenyl]methyl]-3-methylbut-2-enamide (CID 98350050) is N-[[4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]phenyl]methyl]-3-methylbut-2-enamide.
What is the SMILES notation for N-[[4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]phenyl]methyl]-3-methylbut-2-enamide?
The canonical SMILES for N-[[4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]phenyl]methyl]-3-methylbut-2-enamide is CC(C)=CC(=O)NCc1ccc(C(=O)N2C[C@H]3CC[C@H]2C3)cc1.
What is the InChIKey of N-[[4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]phenyl]methyl]-3-methylbut-2-enamide?
The InChIKey is HQSUAIVENMJUPF-RDJZCZTQSA-N. The full InChI is InChI=1S/C19H24N2O2/c1-13(2)9-18(22)20-11-14-3-6-16(7-4-14)19(23)21-12-15-5-8-17(21)10-15/h3-4,6-7,9,15,17H,5,8,10-12H2,1-2H3,(H,20,22)/t15-,17-/m0/s1.
What are the key properties of N-[[4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]phenyl]methyl]-3-methylbut-2-enamide?
N-[[4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]phenyl]methyl]-3-methylbut-2-enamide has a molecular weight of 312.41 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]phenyl]methyl]-3-methylbut-2-enamide is sourced from PubChem (CID 98350050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).