N-(4-ethoxyphenyl)-2-oxo-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-10-carboxamide

C18H18N4O3 — CID 46295698

IUPACN-(4-ethoxyphenyl)-2-oxo-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-10-carboxamide
SMILESCCOc1ccc(NC(=O)c2c[nH]n3c(=O)c4c(nc23)CCC4)cc1
InChIInChI=1S/C18H18N4O3/c1-2-25-12-8-6-11(7-9-12)20-17(23)14-10-19-22-16(14)21-15-5-3-4-13(15)18(22)24/h6-10,19H,2-5H2,1H3,(H,20,23)
InChIKeyNAHGKMJYZPKAAV-UHFFFAOYSA-N
MW338.37 g/mol
LogP2.16
Rot. Bonds4

About N-(4-ethoxyphenyl)-2-oxo-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-10-carboxamide

N-(4-ethoxyphenyl)-2-oxo-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-10-carboxamide (PubChem CID 46295698) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-oxo-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-10-carboxamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-oxo-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-10-carboxamide
PubChem CID46295698
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC NameN-(4-ethoxyphenyl)-2-oxo-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-10-carboxamide
SMILESCCOc1ccc(NC(=O)c2c[nH]n3c(=O)c4c(nc23)CCC4)cc1
InChIInChI=1S/C18H18N4O3/c1-2-25-12-8-6-11(7-9-12)20-17(23)14-10-19-22-16(14)21-15-5-3-4-13(15)18(22)24/h6-10,19H,2-5H2,1H3,(H,20,23)
InChIKeyNAHGKMJYZPKAAV-UHFFFAOYSA-N
XLogP2.16
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 135888751
(2S)-N-(4-ethoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide
CID 135888752
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CID 2552865
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CID 710558
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Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-oxo-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-10-carboxamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-oxo-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-10-carboxamide (CID 46295698) is N-(4-ethoxyphenyl)-2-oxo-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-10-carboxamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-oxo-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-10-carboxamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-oxo-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-10-carboxamide is CCOc1ccc(NC(=O)c2c[nH]n3c(=O)c4c(nc23)CCC4)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-oxo-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-10-carboxamide?
The InChIKey is NAHGKMJYZPKAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-2-25-12-8-6-11(7-9-12)20-17(23)14-10-19-22-16(14)21-15-5-3-4-13(15)18(22)24/h6-10,19H,2-5H2,1H3,(H,20,23).
What are the key properties of N-(4-ethoxyphenyl)-2-oxo-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-10-carboxamide?
N-(4-ethoxyphenyl)-2-oxo-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-10-carboxamide has a molecular weight of 338.37 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-oxo-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-10-carboxamide is sourced from PubChem (CID 46295698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).