N-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2-(1,2,4-triazol-1-ylmethyl)benzamide

C19H24N4O2 — CID 96565781

IUPACN-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2-(1,2,4-triazol-1-ylmethyl)benzamide
SMILESCCO[C@@H]1C[C@@H](NC(=O)c2ccccc2Cn2cncn2)C12CCC2
InChIInChI=1S/C19H24N4O2/c1-2-25-17-10-16(19(17)8-5-9-19)22-18(24)15-7-4-3-6-14(15)11-23-13-20-12-21-23/h3-4,6-7,12-13,16-17H,2,5,8-11H2,1H3,(H,22,24)/t16-,17-/m1/s1
InChIKeyAXBINMRFUNLBHE-IAGOWNOFSA-N
MW340.43 g/mol
LogP2.40
Rot. Bonds6

About N-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2-(1,2,4-triazol-1-ylmethyl)benzamide

N-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2-(1,2,4-triazol-1-ylmethyl)benzamide (PubChem CID 96565781) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is N-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2-(1,2,4-triazol-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2-(1,2,4-triazol-1-ylmethyl)benzamide
PubChem CID96565781
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC NameN-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2-(1,2,4-triazol-1-ylmethyl)benzamide
SMILESCCO[C@@H]1C[C@@H](NC(=O)c2ccccc2Cn2cncn2)C12CCC2
InChIInChI=1S/C19H24N4O2/c1-2-25-17-10-16(19(17)8-5-9-19)22-18(24)15-7-4-3-6-14(15)11-23-13-20-12-21-23/h3-4,6-7,12-13,16-17H,2,5,8-11H2,1H3,(H,22,24)/t16-,17-/m1/s1
InChIKeyAXBINMRFUNLBHE-IAGOWNOFSA-N
XLogP2.40
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-butoxy-2,2-dimethylcyclobutyl)-2-(1,2,4-triazol-1-ylmethyl)benzamide
CID 166223727
N-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2-pyrimidin-5-ylbenzamide
CID 97100560
N-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-2-methyl-4-(1,2,4-triazol-1-yl)benzamide
CID 97100545
N-(3-ethoxyspiro[3.3]heptan-1-yl)-4-(1,2,4-triazol-1-yl)benzamide
CID 71929756
N-[(1S,3R)-3-cyclopropylcyclohexyl]-2-(1,2,4-triazol-1-ylmethyl)benzamide
CID 96565837
1-benzyl-N-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]triazole-4-carboxamide
CID 97100576
N-[(1R,2R)-2-cyclohexylcyclopropyl]-2-(1,2,4-triazol-1-ylmethyl)benzamide
CID 97080048
(2R)-N-[(1R,3R)-3-ethoxyspiro[3.5]nonan-1-yl]-2-(1,2,4-triazol-1-yl)propanamide
CID 95972185
N-(2-methylpiperidin-3-yl)-2-(1,2,4-triazol-1-ylmethyl)benzamide;hydrochloride
CID 120577532
N-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-2-(1,2,4-triazol-1-ylmethyl)benzamide
CID 154839039
N-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-1,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 97100530
5-[[(1R,3S)-3-ethoxyspiro[3.3]heptan-1-yl]carbamoyl]furan-2-carboxylic acid
CID 124683900

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2-(1,2,4-triazol-1-ylmethyl)benzamide?
The IUPAC name of N-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2-(1,2,4-triazol-1-ylmethyl)benzamide (CID 96565781) is N-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2-(1,2,4-triazol-1-ylmethyl)benzamide.
What is the SMILES notation for N-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2-(1,2,4-triazol-1-ylmethyl)benzamide?
The canonical SMILES for N-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2-(1,2,4-triazol-1-ylmethyl)benzamide is CCO[C@@H]1C[C@@H](NC(=O)c2ccccc2Cn2cncn2)C12CCC2.
What is the InChIKey of N-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2-(1,2,4-triazol-1-ylmethyl)benzamide?
The InChIKey is AXBINMRFUNLBHE-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-2-25-17-10-16(19(17)8-5-9-19)22-18(24)15-7-4-3-6-14(15)11-23-13-20-12-21-23/h3-4,6-7,12-13,16-17H,2,5,8-11H2,1H3,(H,22,24)/t16-,17-/m1/s1.
What are the key properties of N-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2-(1,2,4-triazol-1-ylmethyl)benzamide?
N-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2-(1,2,4-triazol-1-ylmethyl)benzamide has a molecular weight of 340.43 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2-(1,2,4-triazol-1-ylmethyl)benzamide is sourced from PubChem (CID 96565781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).