(1R,2S,4S)-N-[[4-(dimethylamino)phenyl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C17H22N2O — CID 98416971

IUPAC(1R,2S,4S)-N-[[4-(dimethylamino)phenyl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCN(C)c1ccc(CNC(=O)[C@H]2C[C@H]3C=C[C@H]2C3)cc1
InChIInChI=1S/C17H22N2O/c1-19(2)15-7-4-12(5-8-15)11-18-17(20)16-10-13-3-6-14(16)9-13/h3-8,13-14,16H,9-11H2,1-2H3,(H,18,20)/t13-,14-,16-/m0/s1
InChIKeyLHWZUZSPRKNEBP-DZKIICNBSA-N
MW270.38 g/mol
LogP2.58
Rot. Bonds4

About (1R,2S,4S)-N-[[4-(dimethylamino)phenyl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1R,2S,4S)-N-[[4-(dimethylamino)phenyl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 98416971) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is (1R,2S,4S)-N-[[4-(dimethylamino)phenyl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,4S)-N-[[4-(dimethylamino)phenyl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID98416971
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name(1R,2S,4S)-N-[[4-(dimethylamino)phenyl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCN(C)c1ccc(CNC(=O)[C@H]2C[C@H]3C=C[C@H]2C3)cc1
InChIInChI=1S/C17H22N2O/c1-19(2)15-7-4-12(5-8-15)11-18-17(20)16-10-13-3-6-14(16)9-13/h3-8,13-14,16H,9-11H2,1-2H3,(H,18,20)/t13-,14-,16-/m0/s1
InChIKeyLHWZUZSPRKNEBP-DZKIICNBSA-N
XLogP2.58
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(aminomethyl)phenyl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 81089916
N-[(4-aminophenyl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 116649982
trans-(1R,2R)-N-[[4-(dimethylamino)phenyl]methyl]-2-methylcyclopropane-1-carboxamide
CID 25344132
5-[(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)methyl]pyridine-2-carboxylic acid
CID 81099828
N-[[4-(dimethylamino)phenyl]methyl]thiomorpholine-3-carboxamide
CID 82909258
2-[4-(dimethylamino)phenyl]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 67291620
5-[[[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]methyl]furan-2-carboxylic acid
CID 90653945
4-[(2-bicyclo[2.2.1]hept-5-enylmethylamino)methyl]-N,N-dimethylaniline
CID 43225497
N-(1H-pyrazol-5-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 61284123
(1R,2S,4S)-N-[[3-(2-methylpropanoylamino)phenyl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98384572
(1R,2S,4S)-N-[(2R)-2-(dimethylamino)-2-phenylethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98302763
(1R,2S,4R)-N-(3H-benzimidazol-5-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide;formic acid
CID 154922151

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-N-[[4-(dimethylamino)phenyl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1R,2S,4S)-N-[[4-(dimethylamino)phenyl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 98416971) is (1R,2S,4S)-N-[[4-(dimethylamino)phenyl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1R,2S,4S)-N-[[4-(dimethylamino)phenyl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1R,2S,4S)-N-[[4-(dimethylamino)phenyl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is CN(C)c1ccc(CNC(=O)[C@H]2C[C@H]3C=C[C@H]2C3)cc1.
What is the InChIKey of (1R,2S,4S)-N-[[4-(dimethylamino)phenyl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is LHWZUZSPRKNEBP-DZKIICNBSA-N. The full InChI is InChI=1S/C17H22N2O/c1-19(2)15-7-4-12(5-8-15)11-18-17(20)16-10-13-3-6-14(16)9-13/h3-8,13-14,16H,9-11H2,1-2H3,(H,18,20)/t13-,14-,16-/m0/s1.
What are the key properties of (1R,2S,4S)-N-[[4-(dimethylamino)phenyl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1R,2S,4S)-N-[[4-(dimethylamino)phenyl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 270.38 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-N-[[4-(dimethylamino)phenyl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 98416971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).