N-[4-[[(E)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]amino]phenyl]acetamide

C19H24N2O2 — CID 23310044

IUPACN-[4-[[(E)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N/C=C2/C(=O)[C@]3(C)CC[C@@H]2C3(C)C)cc1
InChIInChI=1S/C19H24N2O2/c1-12(22)21-14-7-5-13(6-8-14)20-11-15-16-9-10-19(4,17(15)23)18(16,2)3/h5-8,11,16,20H,9-10H2,1-4H3,(H,21,22)/b15-11+/t16-,19-/m0/s1
InChIKeyQDFVPOAUAVQXTQ-KLTGIMADSA-N
MW312.41 g/mol
LogP3.97
Rot. Bonds3

About N-[4-[[(E)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]amino]phenyl]acetamide

N-[4-[[(E)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]amino]phenyl]acetamide (PubChem CID 23310044) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is N-[4-[[(E)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[(E)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]amino]phenyl]acetamide
PubChem CID23310044
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC NameN-[4-[[(E)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N/C=C2/C(=O)[C@]3(C)CC[C@@H]2C3(C)C)cc1
InChIInChI=1S/C19H24N2O2/c1-12(22)21-14-7-5-13(6-8-14)20-11-15-16-9-10-19(4,17(15)23)18(16,2)3/h5-8,11,16,20H,9-10H2,1-4H3,(H,21,22)/b15-11+/t16-,19-/m0/s1
InChIKeyQDFVPOAUAVQXTQ-KLTGIMADSA-N
XLogP3.97
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methylamino]phenyl]acetamide
CID 163054942
(1S,3Z,4S)-3-[(4-aminoanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 98102347
(1R,3Z,4R)-3-[(4-ethoxyanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 98102344
(1R,4R)-3-[(4-ethoxyanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 162812947
N-[(E)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzamide
CID 2750683
(3E)-1,7,7-trimethyl-3-[(naphthalen-1-ylamino)methylidene]bicyclo[2.2.1]heptan-2-one
CID 6157064
(1S,3Z,4S)-3-[(2-chloro-5-methylanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 23309675
(1S,3Z,4S)-3-(aminomethylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 98102644
3-[(4-acetylphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 54511722
(2Z)-2-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]acetic acid
CID 98103226
(2E)-2-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)acetic acid
CID 6382165
2-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]acetic acid
CID 163169608

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(E)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]amino]phenyl]acetamide?
The IUPAC name of N-[4-[[(E)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]amino]phenyl]acetamide (CID 23310044) is N-[4-[[(E)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[(E)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[[(E)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]amino]phenyl]acetamide is CC(=O)Nc1ccc(N/C=C2/C(=O)[C@]3(C)CC[C@@H]2C3(C)C)cc1.
What is the InChIKey of N-[4-[[(E)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]amino]phenyl]acetamide?
The InChIKey is QDFVPOAUAVQXTQ-KLTGIMADSA-N. The full InChI is InChI=1S/C19H24N2O2/c1-12(22)21-14-7-5-13(6-8-14)20-11-15-16-9-10-19(4,17(15)23)18(16,2)3/h5-8,11,16,20H,9-10H2,1-4H3,(H,21,22)/b15-11+/t16-,19-/m0/s1.
What are the key properties of N-[4-[[(E)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]amino]phenyl]acetamide?
N-[4-[[(E)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]amino]phenyl]acetamide has a molecular weight of 312.41 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(E)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]amino]phenyl]acetamide is sourced from PubChem (CID 23310044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).