N-[2-(2-methoxyphenyl)ethyl]-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxamide

C21H22N2O3 — CID 110384258

IUPACN-[2-(2-methoxyphenyl)ethyl]-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxamide
SMILESCOc1ccccc1CCNC(=O)c1cc2c3c(c1)CC(=O)N3CCC2
InChIInChI=1S/C21H22N2O3/c1-26-18-7-3-2-5-14(18)8-9-22-21(25)17-11-15-6-4-10-23-19(24)13-16(12-17)20(15)23/h2-3,5,7,11-12H,4,6,8-10,13H2,1H3,(H,22,25)
InChIKeyZYBZBNAVUQPRRA-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.50
Rot. Bonds5

About N-[2-(2-methoxyphenyl)ethyl]-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxamide

N-[2-(2-methoxyphenyl)ethyl]-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxamide (PubChem CID 110384258) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is N-[2-(2-methoxyphenyl)ethyl]-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxamide.

Molecular Properties

Compound NameN-[2-(2-methoxyphenyl)ethyl]-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxamide
PubChem CID110384258
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC NameN-[2-(2-methoxyphenyl)ethyl]-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxamide
SMILESCOc1ccccc1CCNC(=O)c1cc2c3c(c1)CC(=O)N3CCC2
InChIInChI=1S/C21H22N2O3/c1-26-18-7-3-2-5-14(18)8-9-22-21(25)17-11-15-6-4-10-23-19(24)13-16(12-17)20(15)23/h2-3,5,7,11-12H,4,6,8-10,13H2,1H3,(H,22,25)
InChIKeyZYBZBNAVUQPRRA-UHFFFAOYSA-N
XLogP2.50
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(2-methoxyphenyl)ethyl]-3-oxo-4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene-9-carboxamide
CID 110384394
7-[5-[2-(2-methoxyphenyl)ethylamino]pentanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one;hydrochloride
CID 139974709
N-[(2-methoxyphenyl)methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxamide
CID 110383991
N-[2-(2-methoxyphenyl)ethyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 27757054
N-[(2-fluorophenyl)methyl]-3-oxo-4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene-9-carboxamide
CID 110384380
3-(azepane-1-carbonyl)-N-[2-(2-methoxyphenyl)ethyl]benzamide
CID 109055466
4-(2,3-dihydro-1H-inden-5-yl)-N-[2-(2-methoxyphenyl)ethyl]-4-oxobutanamide
CID 31115610
N-(2-fluorophenyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxamide
CID 110384313
N-[2-(2-methoxyphenyl)ethyl]-4-methylbenzamide
CID 8911194
N-[3-[2-(2-methoxyphenyl)ethylamino]-3-oxopropyl]benzamide
CID 17427984
2-(3,4-dihydro-2H-quinolin-1-yl)-N-[2-(2-methoxyphenyl)ethyl]-2-oxoacetamide
CID 108985370
N-[2-(2-methoxyphenyl)ethyl]-5-piperidin-1-ylpyridine-3-carboxamide
CID 109226480

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxyphenyl)ethyl]-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxamide?
The IUPAC name of N-[2-(2-methoxyphenyl)ethyl]-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxamide (CID 110384258) is N-[2-(2-methoxyphenyl)ethyl]-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxamide.
What is the SMILES notation for N-[2-(2-methoxyphenyl)ethyl]-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxamide?
The canonical SMILES for N-[2-(2-methoxyphenyl)ethyl]-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxamide is COc1ccccc1CCNC(=O)c1cc2c3c(c1)CC(=O)N3CCC2.
What is the InChIKey of N-[2-(2-methoxyphenyl)ethyl]-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxamide?
The InChIKey is ZYBZBNAVUQPRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-26-18-7-3-2-5-14(18)8-9-22-21(25)17-11-15-6-4-10-23-19(24)13-16(12-17)20(15)23/h2-3,5,7,11-12H,4,6,8-10,13H2,1H3,(H,22,25).
What are the key properties of N-[2-(2-methoxyphenyl)ethyl]-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxamide?
N-[2-(2-methoxyphenyl)ethyl]-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxamide has a molecular weight of 350.42 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxyphenyl)ethyl]-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxamide is sourced from PubChem (CID 110384258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).