4-[[[4-[(3,4-dimethoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide

C29H32N6O3 — CID 46848247

IUPAC4-[[[4-[(3,4-dimethoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide
SMILESCCN(C(=O)c1ccc(CNc2ncnc(NCc3ccc(OC)c(OC)c3)n2)cc1)c1cccc(C)c1
InChIInChI=1S/C29H32N6O3/c1-5-35(24-8-6-7-20(2)15-24)27(36)23-12-9-21(10-13-23)17-30-28-32-19-33-29(34-28)31-18-22-11-14-25(37-3)26(16-22)38-4/h6-16,19H,5,17-18H2,1-4H3,(H2,30,31,32,33,34)
InChIKeySYANOVLFJBXPTA-UHFFFAOYSA-N
MW512.61 g/mol
LogP5.09
Rot. Bonds11

About 4-[[[4-[(3,4-dimethoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide

4-[[[4-[(3,4-dimethoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide (PubChem CID 46848247) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is 4-[[[4-[(3,4-dimethoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide.

Molecular Properties

Compound Name4-[[[4-[(3,4-dimethoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide
PubChem CID46848247
Molecular FormulaC29H32N6O3
Molecular Weight512.61 g/mol
Exact Mass512.25
IUPAC Name4-[[[4-[(3,4-dimethoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide
SMILESCCN(C(=O)c1ccc(CNc2ncnc(NCc3ccc(OC)c(OC)c3)n2)cc1)c1cccc(C)c1
InChIInChI=1S/C29H32N6O3/c1-5-35(24-8-6-7-20(2)15-24)27(36)23-12-9-21(10-13-23)17-30-28-32-19-33-29(34-28)31-18-22-11-14-25(37-3)26(16-22)38-4/h6-16,19H,5,17-18H2,1-4H3,(H2,30,31,32,33,34)
InChIKeySYANOVLFJBXPTA-UHFFFAOYSA-N
XLogP5.09
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.61
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[(3,4-dimethoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide?
The IUPAC name of 4-[[[4-[(3,4-dimethoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide (CID 46848247) is 4-[[[4-[(3,4-dimethoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide.
What is the SMILES notation for 4-[[[4-[(3,4-dimethoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide?
The canonical SMILES for 4-[[[4-[(3,4-dimethoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide is CCN(C(=O)c1ccc(CNc2ncnc(NCc3ccc(OC)c(OC)c3)n2)cc1)c1cccc(C)c1.
What is the InChIKey of 4-[[[4-[(3,4-dimethoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide?
The InChIKey is SYANOVLFJBXPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3/c1-5-35(24-8-6-7-20(2)15-24)27(36)23-12-9-21(10-13-23)17-30-28-32-19-33-29(34-28)31-18-22-11-14-25(37-3)26(16-22)38-4/h6-16,19H,5,17-18H2,1-4H3,(H2,30,31,32,33,34).
What are the key properties of 4-[[[4-[(3,4-dimethoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide?
4-[[[4-[(3,4-dimethoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide has a molecular weight of 512.61 g/mol, XLogP of 5.09, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-[(3,4-dimethoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide is sourced from PubChem (CID 46848247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).