3-[[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]propanoic acid

C13H21N5O3 — CID 122048209

IUPAC3-[[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]propanoic acid
SMILESCOc1nc(NCCC(=O)O)nc(N2CCCCCC2)n1
InChIInChI=1S/C13H21N5O3/c1-21-13-16-11(14-7-6-10(19)20)15-12(17-13)18-8-4-2-3-5-9-18/h2-9H2,1H3,(H,19,20)(H,14,15,16,17)
InChIKeyQBABLIOSUHEZEV-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.15
Rot. Bonds6

About 3-[[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]propanoic acid

3-[[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]propanoic acid (PubChem CID 122048209) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-[[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]propanoic acid
PubChem CID122048209
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC Name3-[[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]propanoic acid
SMILESCOc1nc(NCCC(=O)O)nc(N2CCCCCC2)n1
InChIInChI=1S/C13H21N5O3/c1-21-13-16-11(14-7-6-10(19)20)15-12(17-13)18-8-4-2-3-5-9-18/h2-9H2,1H3,(H,19,20)(H,14,15,16,17)
InChIKeyQBABLIOSUHEZEV-UHFFFAOYSA-N
XLogP1.15
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]propanoic 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

(2R)-2-[[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]propanoic acid
CID 122049941
N-[2-[[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]ethyl]furan-2-carboxamide
CID 133344695
methyl 3-[(4-amino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]propanoate
CID 80798765
3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]propanoic acid
CID 62859297
4-methoxy-6-(4-methyl-1,4-diazepan-1-yl)-N-propyl-1,3,5-triazin-2-amine
CID 80765758
2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]acetic acid
CID 4767455
1-[4-[4-(ethylamino)-6-methoxy-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone
CID 80766965
N,N'-bis[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]ethane-1,2-diamine
CID 15333325
4-(1,1-dioxo-1,4-thiazinan-4-yl)-6-methoxy-N-propyl-1,3,5-triazin-2-amine
CID 80793176
4-methoxy-6-(1-oxo-1,4-thiazinan-4-yl)-N-propyl-1,3,5-triazin-2-amine
CID 80804877
4-(azepan-1-yl)-6-propoxy-N-propyl-1,3,5-triazin-2-amine
CID 80750532
4-methoxy-6-morpholin-4-yl-N-propyl-1,3,5-triazin-2-amine
CID 80766525

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]propanoic acid?
The IUPAC name of 3-[[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]propanoic acid (CID 122048209) is 3-[[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]propanoic acid is COc1nc(NCCC(=O)O)nc(N2CCCCCC2)n1.
What is the InChIKey of 3-[[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]propanoic acid?
The InChIKey is QBABLIOSUHEZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3/c1-21-13-16-11(14-7-6-10(19)20)15-12(17-13)18-8-4-2-3-5-9-18/h2-9H2,1H3,(H,19,20)(H,14,15,16,17).
What are the key properties of 3-[[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]propanoic acid?
3-[[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]propanoic acid has a molecular weight of 295.34 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]propanoic acid is sourced from PubChem (CID 122048209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).