N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(2-propan-2-yltetrazol-5-yl)benzamide

C19H23N5O — CID 98886141

IUPACN-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(2-propan-2-yltetrazol-5-yl)benzamide
SMILESCC(C)n1nnc(-c2ccc(C(=O)NC[C@@H]3C[C@H]4C=C[C@H]3C4)cc2)n1
InChIInChI=1S/C19H23N5O/c1-12(2)24-22-18(21-23-24)14-5-7-15(8-6-14)19(25)20-11-17-10-13-3-4-16(17)9-13/h3-8,12-13,16-17H,9-11H2,1-2H3,(H,20,25)/t13-,16-,17-/m0/s1
InChIKeyYLNKPCJDSSYAKV-JQFCIGGWSA-N
MW337.43 g/mol
LogP2.86
Rot. Bonds5

About N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(2-propan-2-yltetrazol-5-yl)benzamide

N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(2-propan-2-yltetrazol-5-yl)benzamide (PubChem CID 98886141) has the molecular formula C19H23N5O and a molecular weight of 337.43 g/mol. Its IUPAC name is N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(2-propan-2-yltetrazol-5-yl)benzamide.

Molecular Properties

Compound NameN-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(2-propan-2-yltetrazol-5-yl)benzamide
PubChem CID98886141
Molecular FormulaC19H23N5O
Molecular Weight337.43 g/mol
Exact Mass337.19
IUPAC NameN-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(2-propan-2-yltetrazol-5-yl)benzamide
SMILESCC(C)n1nnc(-c2ccc(C(=O)NC[C@@H]3C[C@H]4C=C[C@H]3C4)cc2)n1
InChIInChI=1S/C19H23N5O/c1-12(2)24-22-18(21-23-24)14-5-7-15(8-6-14)19(25)20-11-17-10-13-3-4-16(17)9-13/h3-8,12-13,16-17H,9-11H2,1-2H3,(H,20,25)/t13-,16-,17-/m0/s1
InChIKeyYLNKPCJDSSYAKV-JQFCIGGWSA-N
XLogP2.86
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylbenzamide
CID 98819419
N-(oxolan-2-ylmethyl)-4-(2-propan-2-yltetrazol-5-yl)benzamide
CID 75490780
N-[[(2R)-oxolan-2-yl]methyl]-4-(2-propan-2-yltetrazol-5-yl)benzamide
CID 97497055
N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methyl-3-(tetrazol-1-yl)benzamide
CID 99731798
N-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methyl-3-(tetrazol-1-yl)benzamide
CID 99731800
N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-methylindole-5-carboxamide
CID 99794880
N-(1H-benzimidazol-2-ylmethyl)-4-(2-propan-2-yltetrazol-5-yl)benzamide
CID 71829427
N-[2-(4-methoxyphenyl)ethyl]-4-(2-propan-2-yltetrazol-5-yl)benzamide
CID 75489199
4-(2-propan-2-yltetrazol-5-yl)-N-(2-pyridin-2-ylethyl)benzamide
CID 71707786
[4-(2-propan-2-yltetrazol-5-yl)phenyl]methanol
CID 84786119
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-pyridin-4-yl-1,2,4-oxadiazole-5-carboxamide
CID 42649348
N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-chloro-5-(tetrazol-1-yl)benzamide
CID 99794196

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(2-propan-2-yltetrazol-5-yl)benzamide?
The IUPAC name of N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(2-propan-2-yltetrazol-5-yl)benzamide (CID 98886141) is N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(2-propan-2-yltetrazol-5-yl)benzamide.
What is the SMILES notation for N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(2-propan-2-yltetrazol-5-yl)benzamide?
The canonical SMILES for N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(2-propan-2-yltetrazol-5-yl)benzamide is CC(C)n1nnc(-c2ccc(C(=O)NC[C@@H]3C[C@H]4C=C[C@H]3C4)cc2)n1.
What is the InChIKey of N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(2-propan-2-yltetrazol-5-yl)benzamide?
The InChIKey is YLNKPCJDSSYAKV-JQFCIGGWSA-N. The full InChI is InChI=1S/C19H23N5O/c1-12(2)24-22-18(21-23-24)14-5-7-15(8-6-14)19(25)20-11-17-10-13-3-4-16(17)9-13/h3-8,12-13,16-17H,9-11H2,1-2H3,(H,20,25)/t13-,16-,17-/m0/s1.
What are the key properties of N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(2-propan-2-yltetrazol-5-yl)benzamide?
N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(2-propan-2-yltetrazol-5-yl)benzamide has a molecular weight of 337.43 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(2-propan-2-yltetrazol-5-yl)benzamide is sourced from PubChem (CID 98886141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).