(1R,2S,4S)-N-[[3-(2-methylpropanoylamino)phenyl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C19H24N2O2 — CID 98384572

IUPAC(1R,2S,4S)-N-[[3-(2-methylpropanoylamino)phenyl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCC(C)C(=O)Nc1cccc(CNC(=O)[C@H]2C[C@H]3C=C[C@H]2C3)c1
InChIInChI=1S/C19H24N2O2/c1-12(2)18(22)21-16-5-3-4-14(9-16)11-20-19(23)17-10-13-6-7-15(17)8-13/h3-7,9,12-13,15,17H,8,10-11H2,1-2H3,(H,20,23)(H,21,22)/t13-,15-,17-/m0/s1
InChIKeyKHIASUHEEPIXBX-QRTARXTBSA-N
MW312.41 g/mol
LogP3.11
Rot. Bonds5

About (1R,2S,4S)-N-[[3-(2-methylpropanoylamino)phenyl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1R,2S,4S)-N-[[3-(2-methylpropanoylamino)phenyl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 98384572) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is (1R,2S,4S)-N-[[3-(2-methylpropanoylamino)phenyl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,4S)-N-[[3-(2-methylpropanoylamino)phenyl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID98384572
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC Name(1R,2S,4S)-N-[[3-(2-methylpropanoylamino)phenyl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCC(C)C(=O)Nc1cccc(CNC(=O)[C@H]2C[C@H]3C=C[C@H]2C3)c1
InChIInChI=1S/C19H24N2O2/c1-12(2)18(22)21-16-5-3-4-14(9-16)11-20-19(23)17-10-13-6-7-15(17)8-13/h3-7,9,12-13,15,17H,8,10-11H2,1-2H3,(H,20,23)(H,21,22)/t13-,15-,17-/m0/s1
InChIKeyKHIASUHEEPIXBX-QRTARXTBSA-N
XLogP3.11
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N-[[3-(2-methylpropanoylamino)phenyl]methyl]oxolane-3-carboxamide
CID 94810981
N-[[4-(aminomethyl)phenyl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 81089916
N-[3-[(2-methylpropanoylamino)methyl]phenyl]cyclopropanecarboxamide
CID 17398040
3-chloro-2-methyl-N-[[3-(2-methylpropanoylamino)phenyl]methyl]propanamide
CID 62728650
(1R,2S,4S)-N-[[4-(dimethylamino)phenyl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98416971
(1R,2S,4S)-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98165229
(3S)-3-N-[[3-(2-methylpropanoylamino)phenyl]methyl]piperidine-1,3-dicarboxamide
CID 34591979
N-[(4-aminophenyl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 116649982
N-[3-[(3-chloropropanoylamino)methyl]phenyl]-2-methylpropanamide
CID 43347121
ethyl N-[[3-(2-methylpropanoylamino)phenyl]methyl]carbamate
CID 60727389
(1R,2R,4S)-N-(3-cyanophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98368145
2-methyl-N-[[3-[(2-methylpropanoylamino)methyl]phenyl]methyl]propanamide
CID 4168870

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-N-[[3-(2-methylpropanoylamino)phenyl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1R,2S,4S)-N-[[3-(2-methylpropanoylamino)phenyl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 98384572) is (1R,2S,4S)-N-[[3-(2-methylpropanoylamino)phenyl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1R,2S,4S)-N-[[3-(2-methylpropanoylamino)phenyl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1R,2S,4S)-N-[[3-(2-methylpropanoylamino)phenyl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is CC(C)C(=O)Nc1cccc(CNC(=O)[C@H]2C[C@H]3C=C[C@H]2C3)c1.
What is the InChIKey of (1R,2S,4S)-N-[[3-(2-methylpropanoylamino)phenyl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is KHIASUHEEPIXBX-QRTARXTBSA-N. The full InChI is InChI=1S/C19H24N2O2/c1-12(2)18(22)21-16-5-3-4-14(9-16)11-20-19(23)17-10-13-6-7-15(17)8-13/h3-7,9,12-13,15,17H,8,10-11H2,1-2H3,(H,20,23)(H,21,22)/t13-,15-,17-/m0/s1.
What are the key properties of (1R,2S,4S)-N-[[3-(2-methylpropanoylamino)phenyl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1R,2S,4S)-N-[[3-(2-methylpropanoylamino)phenyl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 312.41 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-N-[[3-(2-methylpropanoylamino)phenyl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 98384572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).