2-[[4-[2-[(6-anilino-4-methyl-1-piperidin-1-yl-2H-1,3,5-triazin-2-yl)-methylamino]ethoxy]phenyl]methyl]butanoic acid

C29H40N6O3 — CID 142692691

IUPAC2-[[4-[2-[(6-anilino-4-methyl-1-piperidin-1-yl-2H-1,3,5-triazin-2-yl)-methylamino]ethoxy]phenyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(OCCN(C)C2N=C(C)N=C(Nc3ccccc3)N2N2CCCCC2)cc1)C(=O)O
InChIInChI=1S/C29H40N6O3/c1-4-24(27(36)37)21-23-13-15-26(16-14-23)38-20-19-33(3)29-31-22(2)30-28(32-25-11-7-5-8-12-25)35(29)34-17-9-6-10-18-34/h5,7-8,11-16,24,29H,4,6,9-10,17-21H2,1-3H3,(H,36,37)(H,30,31,32)
InChIKeyLHZSEGOMNIZPPP-UHFFFAOYSA-N
MW520.68 g/mol
LogP4.54
Rot. Bonds11

About 2-[[4-[2-[(6-anilino-4-methyl-1-piperidin-1-yl-2H-1,3,5-triazin-2-yl)-methylamino]ethoxy]phenyl]methyl]butanoic acid

2-[[4-[2-[(6-anilino-4-methyl-1-piperidin-1-yl-2H-1,3,5-triazin-2-yl)-methylamino]ethoxy]phenyl]methyl]butanoic acid (PubChem CID 142692691) has the molecular formula C29H40N6O3 and a molecular weight of 520.68 g/mol. Its IUPAC name is 2-[[4-[2-[(6-anilino-4-methyl-1-piperidin-1-yl-2H-1,3,5-triazin-2-yl)-methylamino]ethoxy]phenyl]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[4-[2-[(6-anilino-4-methyl-1-piperidin-1-yl-2H-1,3,5-triazin-2-yl)-methylamino]ethoxy]phenyl]methyl]butanoic acid
PubChem CID142692691
Molecular FormulaC29H40N6O3
Molecular Weight520.68 g/mol
Exact Mass520.32
IUPAC Name2-[[4-[2-[(6-anilino-4-methyl-1-piperidin-1-yl-2H-1,3,5-triazin-2-yl)-methylamino]ethoxy]phenyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(OCCN(C)C2N=C(C)N=C(Nc3ccccc3)N2N2CCCCC2)cc1)C(=O)O
InChIInChI=1S/C29H40N6O3/c1-4-24(27(36)37)21-23-13-15-26(16-14-23)38-20-19-33(3)29-31-22(2)30-28(32-25-11-7-5-8-12-25)35(29)34-17-9-6-10-18-34/h5,7-8,11-16,24,29H,4,6,9-10,17-21H2,1-3H3,(H,36,37)(H,30,31,32)
InChIKeyLHZSEGOMNIZPPP-UHFFFAOYSA-N
XLogP4.54
TPSA93.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.68
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[4-[2-[(6-anilino-4-methyl-1-piperidin-1-yl-2H-1,3,5-triazin-2-yl)-methylamino]ethoxy]phenyl]methyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[[4-[2-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)-methylamino]ethoxy]phenyl]methyl]butanoate
CID 142692701
2-[(4-propan-2-yloxyphenyl)methyl]butanoic acid
CID 116930626
3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-sulfanylpropanoic acid
CID 23362224
(2S)-2-[[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-propoxyanilino)-1,3,5-triazin-1-yl]methyl]butanoic acid
CID 118945221
methyl (2S)-3-[4-[2-[cyclohexanecarbonyl(methyl)amino]ethoxy]phenyl]-2-[(5-phenyl-1,3-thiazol-2-yl)amino]propanoate
CID 11642150
methyl 2-benzyl-3-[4-(2-chloroethoxy)phenyl]propanoate
CID 22041546
3-[4-[2-[(6-benzyl-13-ethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-methylamino]ethoxy]phenyl]-2-methoxypropanoic acid
CID 22727690
2-[(cyclobutanecarbonylamino)methyl]-3-(4-ethoxyphenyl)propanoic acid
CID 119232269
ethane;2-methyl-3-(4-propoxyphenyl)propanoic acid
CID 144819636
2-ethyl-5-phenoxypentanoic acid
CID 62936111
3-[4-[2-[cyclohexylmethyl-(2-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231716
3-[4-[2-[2-cyclopentylethyl-(2-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231094

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[(6-anilino-4-methyl-1-piperidin-1-yl-2H-1,3,5-triazin-2-yl)-methylamino]ethoxy]phenyl]methyl]butanoic acid?
The IUPAC name of 2-[[4-[2-[(6-anilino-4-methyl-1-piperidin-1-yl-2H-1,3,5-triazin-2-yl)-methylamino]ethoxy]phenyl]methyl]butanoic acid (CID 142692691) is 2-[[4-[2-[(6-anilino-4-methyl-1-piperidin-1-yl-2H-1,3,5-triazin-2-yl)-methylamino]ethoxy]phenyl]methyl]butanoic acid.
What is the SMILES notation for 2-[[4-[2-[(6-anilino-4-methyl-1-piperidin-1-yl-2H-1,3,5-triazin-2-yl)-methylamino]ethoxy]phenyl]methyl]butanoic acid?
The canonical SMILES for 2-[[4-[2-[(6-anilino-4-methyl-1-piperidin-1-yl-2H-1,3,5-triazin-2-yl)-methylamino]ethoxy]phenyl]methyl]butanoic acid is CCC(Cc1ccc(OCCN(C)C2N=C(C)N=C(Nc3ccccc3)N2N2CCCCC2)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[2-[(6-anilino-4-methyl-1-piperidin-1-yl-2H-1,3,5-triazin-2-yl)-methylamino]ethoxy]phenyl]methyl]butanoic acid?
The InChIKey is LHZSEGOMNIZPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N6O3/c1-4-24(27(36)37)21-23-13-15-26(16-14-23)38-20-19-33(3)29-31-22(2)30-28(32-25-11-7-5-8-12-25)35(29)34-17-9-6-10-18-34/h5,7-8,11-16,24,29H,4,6,9-10,17-21H2,1-3H3,(H,36,37)(H,30,31,32).
What are the key properties of 2-[[4-[2-[(6-anilino-4-methyl-1-piperidin-1-yl-2H-1,3,5-triazin-2-yl)-methylamino]ethoxy]phenyl]methyl]butanoic acid?
2-[[4-[2-[(6-anilino-4-methyl-1-piperidin-1-yl-2H-1,3,5-triazin-2-yl)-methylamino]ethoxy]phenyl]methyl]butanoic acid has a molecular weight of 520.68 g/mol, XLogP of 4.54, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[(6-anilino-4-methyl-1-piperidin-1-yl-2H-1,3,5-triazin-2-yl)-methylamino]ethoxy]phenyl]methyl]butanoic acid is sourced from PubChem (CID 142692691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).