N-(4-ethylphenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide

C21H23N3O — CID 53140337

IUPACN-(4-ethylphenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide
SMILESCCc1ccc(NC(=O)N2CCc3cn(C)c4cccc(c34)C2)cc1
InChIInChI=1S/C21H23N3O/c1-3-15-7-9-18(10-8-15)22-21(25)24-12-11-17-13-23(2)19-6-4-5-16(14-24)20(17)19/h4-10,13H,3,11-12,14H2,1-2H3,(H,22,25)
InChIKeyNHQGXOHWHCVSDJ-UHFFFAOYSA-N
MW333.44 g/mol
LogP4.33
Rot. Bonds2

About N-(4-ethylphenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide

N-(4-ethylphenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide (PubChem CID 53140337) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is N-(4-ethylphenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide
PubChem CID53140337
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC NameN-(4-ethylphenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide
SMILESCCc1ccc(NC(=O)N2CCc3cn(C)c4cccc(c34)C2)cc1
InChIInChI=1S/C21H23N3O/c1-3-15-7-9-18(10-8-15)22-21(25)24-12-11-17-13-23(2)19-6-4-5-16(14-24)20(17)19/h4-10,13H,3,11-12,14H2,1-2H3,(H,22,25)
InChIKeyNHQGXOHWHCVSDJ-UHFFFAOYSA-N
XLogP4.33
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-acetylphenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide
CID 53140452
3-methyl-N-(3-methylsulfanylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide
CID 53140444
3-methyl-N-(3,4,5-trimethoxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide
CID 53140431
N-(2-bromophenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide
CID 53140334
N-(2,5-difluorophenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide
CID 53140353
3-(2-methoxyethyl)-N-(4-methoxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide
CID 53140415
N-(4-bromo-2-fluorophenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide
CID 53140428
methyl (2S)-2-[(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carbonyl)amino]propanoate
CID 95094681
N-(5-chloro-2-methoxyphenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide
CID 53140338
N-[4-(diethylamino)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108989160
(2-chlorophenyl)-(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)methanone
CID 53140299
1-(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)-2-thiophen-2-ylethanone
CID 53140270

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide?
The IUPAC name of N-(4-ethylphenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide (CID 53140337) is N-(4-ethylphenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide.
What is the SMILES notation for N-(4-ethylphenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide?
The canonical SMILES for N-(4-ethylphenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide is CCc1ccc(NC(=O)N2CCc3cn(C)c4cccc(c34)C2)cc1.
What is the InChIKey of N-(4-ethylphenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide?
The InChIKey is NHQGXOHWHCVSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c1-3-15-7-9-18(10-8-15)22-21(25)24-12-11-17-13-23(2)19-6-4-5-16(14-24)20(17)19/h4-10,13H,3,11-12,14H2,1-2H3,(H,22,25).
What are the key properties of N-(4-ethylphenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide?
N-(4-ethylphenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide has a molecular weight of 333.44 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide is sourced from PubChem (CID 53140337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).