2-[[4-[4-(aminomethyl)anilino]-1,3,5-triazin-2-yl]amino]-N-propan-2-ylbenzamide

C20H23N7O — CID 71813145

IUPAC2-[[4-[4-(aminomethyl)anilino]-1,3,5-triazin-2-yl]amino]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccccc1Nc1ncnc(Nc2ccc(CN)cc2)n1
InChIInChI=1S/C20H23N7O/c1-13(2)24-18(28)16-5-3-4-6-17(16)26-20-23-12-22-19(27-20)25-15-9-7-14(11-21)8-10-15/h3-10,12-13H,11,21H2,1-2H3,(H,24,28)(H2,22,23,25,26,27)
InChIKeySYTBQCYSGAAEPW-UHFFFAOYSA-N
MW377.45 g/mol
LogP2.96
Rot. Bonds7

About 2-[[4-[4-(aminomethyl)anilino]-1,3,5-triazin-2-yl]amino]-N-propan-2-ylbenzamide

2-[[4-[4-(aminomethyl)anilino]-1,3,5-triazin-2-yl]amino]-N-propan-2-ylbenzamide (PubChem CID 71813145) has the molecular formula C20H23N7O and a molecular weight of 377.45 g/mol. Its IUPAC name is 2-[[4-[4-(aminomethyl)anilino]-1,3,5-triazin-2-yl]amino]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name2-[[4-[4-(aminomethyl)anilino]-1,3,5-triazin-2-yl]amino]-N-propan-2-ylbenzamide
PubChem CID71813145
Molecular FormulaC20H23N7O
Molecular Weight377.45 g/mol
Exact Mass377.20
IUPAC Name2-[[4-[4-(aminomethyl)anilino]-1,3,5-triazin-2-yl]amino]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccccc1Nc1ncnc(Nc2ccc(CN)cc2)n1
InChIInChI=1S/C20H23N7O/c1-13(2)24-18(28)16-5-3-4-6-17(16)26-20-23-12-22-19(27-20)25-15-9-7-14(11-21)8-10-15/h3-10,12-13H,11,21H2,1-2H3,(H,24,28)(H2,22,23,25,26,27)
InChIKeySYTBQCYSGAAEPW-UHFFFAOYSA-N
XLogP2.96
TPSA117.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[[4-[4-(aminomethyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide
CID 71813142
1-N-[4-(aminomethyl)phenyl]-2-N-propan-2-ylbenzene-1,2-dicarboxamide
CID 67175982
N-pentan-3-yl-2-[[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]benzamide
CID 71812787
2-(3-aminopropanoylamino)-N-propan-2-ylbenzamide
CID 119279299
2-(benzylamino)-N-propan-2-ylbenzamide
CID 110486900
N-[4-(aminomethyl)phenyl]-2-propan-2-yloxyaniline
CID 117027387
propan-2-yl 2-[[2-(4-aminosulfanylanilino)pyrimidin-4-yl]amino]benzoate
CID 166726033
2-methyl-3-[2-[4-(propan-2-ylcarbamoyl)anilino]pyrimidin-4-yl]benzamide
CID 68870589
2-[[4-(hydroxymethyl)phenyl]methylamino]-N-propan-2-ylbenzamide
CID 110006505
ethyl 2-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzoate
CID 112903532
2-anilino-N-(1-hydroxypropan-2-yl)benzamide
CID 110887420
2-anilino-N-(1-methoxypropan-2-yl)benzamide
CID 51144275

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(aminomethyl)anilino]-1,3,5-triazin-2-yl]amino]-N-propan-2-ylbenzamide?
The IUPAC name of 2-[[4-[4-(aminomethyl)anilino]-1,3,5-triazin-2-yl]amino]-N-propan-2-ylbenzamide (CID 71813145) is 2-[[4-[4-(aminomethyl)anilino]-1,3,5-triazin-2-yl]amino]-N-propan-2-ylbenzamide.
What is the SMILES notation for 2-[[4-[4-(aminomethyl)anilino]-1,3,5-triazin-2-yl]amino]-N-propan-2-ylbenzamide?
The canonical SMILES for 2-[[4-[4-(aminomethyl)anilino]-1,3,5-triazin-2-yl]amino]-N-propan-2-ylbenzamide is CC(C)NC(=O)c1ccccc1Nc1ncnc(Nc2ccc(CN)cc2)n1.
What is the InChIKey of 2-[[4-[4-(aminomethyl)anilino]-1,3,5-triazin-2-yl]amino]-N-propan-2-ylbenzamide?
The InChIKey is SYTBQCYSGAAEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O/c1-13(2)24-18(28)16-5-3-4-6-17(16)26-20-23-12-22-19(27-20)25-15-9-7-14(11-21)8-10-15/h3-10,12-13H,11,21H2,1-2H3,(H,24,28)(H2,22,23,25,26,27).
What are the key properties of 2-[[4-[4-(aminomethyl)anilino]-1,3,5-triazin-2-yl]amino]-N-propan-2-ylbenzamide?
2-[[4-[4-(aminomethyl)anilino]-1,3,5-triazin-2-yl]amino]-N-propan-2-ylbenzamide has a molecular weight of 377.45 g/mol, XLogP of 2.96, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(aminomethyl)anilino]-1,3,5-triazin-2-yl]amino]-N-propan-2-ylbenzamide is sourced from PubChem (CID 71813145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).