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

C18H22N4O2 — CID 71929756

IUPACN-(3-ethoxyspiro[3.3]heptan-1-yl)-4-(1,2,4-triazol-1-yl)benzamide
SMILESCCOC1CC(NC(=O)c2ccc(-n3cncn3)cc2)C12CCC2
InChIInChI=1S/C18H22N4O2/c1-2-24-16-10-15(18(16)8-3-9-18)21-17(23)13-4-6-14(7-5-13)22-12-19-11-20-22/h4-7,11-12,15-16H,2-3,8-10H2,1H3,(H,21,23)
InChIKeyJVMVACLCCLOGSL-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.34
Rot. Bonds5

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

N-(3-ethoxyspiro[3.3]heptan-1-yl)-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 71929756) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is N-(3-ethoxyspiro[3.3]heptan-1-yl)-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-(3-ethoxyspiro[3.3]heptan-1-yl)-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID71929756
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC NameN-(3-ethoxyspiro[3.3]heptan-1-yl)-4-(1,2,4-triazol-1-yl)benzamide
SMILESCCOC1CC(NC(=O)c2ccc(-n3cncn3)cc2)C12CCC2
InChIInChI=1S/C18H22N4O2/c1-2-24-16-10-15(18(16)8-3-9-18)21-17(23)13-4-6-14(7-5-13)22-12-19-11-20-22/h4-7,11-12,15-16H,2-3,8-10H2,1H3,(H,21,23)
InChIKeyJVMVACLCCLOGSL-UHFFFAOYSA-N
XLogP2.34
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-2-methyl-4-(1,2,4-triazol-1-yl)benzamide
CID 97100545
N-[(1R,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
CID 97100539
N-(3-ethoxyspiro[3.4]octan-1-yl)tetrazolo[1,5-a]pyridine-6-carboxamide
CID 75379390
(2R)-N-[(1R,3R)-3-ethoxyspiro[3.5]nonan-1-yl]-2-(1,2,4-triazol-1-yl)propanamide
CID 95972185
N-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2-pyrimidin-5-ylbenzamide
CID 97100560
3-amino-N-(3-ethoxyspiro[3.4]octan-1-yl)benzamide
CID 119794751
5-[[(1R,3S)-3-ethoxyspiro[3.3]heptan-1-yl]carbamoyl]furan-2-carboxylic acid
CID 124683900
N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 97100590
N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 99817259
N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 95933296
N-[(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-4-(1,2,4-triazol-1-yl)benzamide
CID 124743149
5-chloro-6-ethoxy-N-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]pyridine-3-carboxamide
CID 95782529

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxyspiro[3.3]heptan-1-yl)-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-(3-ethoxyspiro[3.3]heptan-1-yl)-4-(1,2,4-triazol-1-yl)benzamide (CID 71929756) is N-(3-ethoxyspiro[3.3]heptan-1-yl)-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-(3-ethoxyspiro[3.3]heptan-1-yl)-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-(3-ethoxyspiro[3.3]heptan-1-yl)-4-(1,2,4-triazol-1-yl)benzamide is CCOC1CC(NC(=O)c2ccc(-n3cncn3)cc2)C12CCC2.
What is the InChIKey of N-(3-ethoxyspiro[3.3]heptan-1-yl)-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is JVMVACLCCLOGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-2-24-16-10-15(18(16)8-3-9-18)21-17(23)13-4-6-14(7-5-13)22-12-19-11-20-22/h4-7,11-12,15-16H,2-3,8-10H2,1H3,(H,21,23).
What are the key properties of N-(3-ethoxyspiro[3.3]heptan-1-yl)-4-(1,2,4-triazol-1-yl)benzamide?
N-(3-ethoxyspiro[3.3]heptan-1-yl)-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 326.40 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxyspiro[3.3]heptan-1-yl)-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 71929756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).