N-[(4-ethoxyphenyl)methyl]-4-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide

C27H24N4O3 — CID 50757189

IUPACN-[(4-ethoxyphenyl)methyl]-4-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide
SMILESCCOc1ccc(CNC(=O)c2ccc(Cn3c(=O)c4cccn4c4cccnc43)cc2)cc1
InChIInChI=1S/C27H24N4O3/c1-2-34-22-13-9-19(10-14-22)17-29-26(32)21-11-7-20(8-12-21)18-31-25-23(5-3-15-28-25)30-16-4-6-24(30)27(31)33/h3-16H,2,17-18H2,1H3,(H,29,32)
InChIKeyAJFODEWJWHNWGW-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.03
Rot. Bonds7

About N-[(4-ethoxyphenyl)methyl]-4-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide

N-[(4-ethoxyphenyl)methyl]-4-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide (PubChem CID 50757189) has the molecular formula C27H24N4O3 and a molecular weight of 452.51 g/mol. Its IUPAC name is N-[(4-ethoxyphenyl)methyl]-4-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[(4-ethoxyphenyl)methyl]-4-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide
PubChem CID50757189
Molecular FormulaC27H24N4O3
Molecular Weight452.51 g/mol
Exact Mass452.18
IUPAC NameN-[(4-ethoxyphenyl)methyl]-4-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide
SMILESCCOc1ccc(CNC(=O)c2ccc(Cn3c(=O)c4cccn4c4cccnc43)cc2)cc1
InChIInChI=1S/C27H24N4O3/c1-2-34-22-13-9-19(10-14-22)17-29-26(32)21-11-7-20(8-12-21)18-31-25-23(5-3-15-28-25)30-16-4-6-24(30)27(31)33/h3-16H,2,17-18H2,1H3,(H,29,32)
InChIKeyAJFODEWJWHNWGW-UHFFFAOYSA-N
XLogP4.03
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(4-ethoxyphenyl)methyl]-4-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide with MolForge

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Related Compounds

N-[(4-ethoxy-3-methoxyphenyl)methyl]-4-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide
CID 22553602
4-ethoxy-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide
CID 25403941
N-[(2-ethoxyphenyl)methyl]-5-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]furan-2-carboxamide
CID 50784409
N-(3-chlorophenyl)-4-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide
CID 46274067
N-(4-bromo-3-methylphenyl)-4-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide
CID 46274088
4-ethoxy-N-[[4-[[(4-ethoxybenzoyl)amino]methyl]phenyl]methyl]benzamide
CID 3528873
N-(1,3-benzodioxol-5-ylmethyl)-3-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide
CID 46328091
N-[2-(diethylamino)ethyl]-3-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide
CID 46328097
3-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]-N-(3-propan-2-yloxypropyl)benzamide
CID 46328116
N-[(2-methylphenyl)methyl]-5-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]furan-2-carboxamide
CID 50784468
N-[(2-chlorophenyl)methyl]-4-[(4-ethyl-2,3-dioxopyrido[2,3-b]pyrazin-1-yl)methyl]benzamide
CID 20933086
N-[(4-ethoxyphenyl)methyl]-4-[(4-methylpiperidin-1-yl)methyl]benzamide
CID 53283400

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxyphenyl)methyl]-4-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide?
The IUPAC name of N-[(4-ethoxyphenyl)methyl]-4-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide (CID 50757189) is N-[(4-ethoxyphenyl)methyl]-4-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide.
What is the SMILES notation for N-[(4-ethoxyphenyl)methyl]-4-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide?
The canonical SMILES for N-[(4-ethoxyphenyl)methyl]-4-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide is CCOc1ccc(CNC(=O)c2ccc(Cn3c(=O)c4cccn4c4cccnc43)cc2)cc1.
What is the InChIKey of N-[(4-ethoxyphenyl)methyl]-4-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide?
The InChIKey is AJFODEWJWHNWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3/c1-2-34-22-13-9-19(10-14-22)17-29-26(32)21-11-7-20(8-12-21)18-31-25-23(5-3-15-28-25)30-16-4-6-24(30)27(31)33/h3-16H,2,17-18H2,1H3,(H,29,32).
What are the key properties of N-[(4-ethoxyphenyl)methyl]-4-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide?
N-[(4-ethoxyphenyl)methyl]-4-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide has a molecular weight of 452.51 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxyphenyl)methyl]-4-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide is sourced from PubChem (CID 50757189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).