methyl 3-[1-(azepan-2-yl)propan-2-ylamino]propanoate

C13H26N2O2 — CID 79560294

IUPACmethyl 3-[1-(azepan-2-yl)propan-2-ylamino]propanoate
SMILESCOC(=O)CCNC(C)CC1CCCCCN1
InChIInChI=1S/C13H26N2O2/c1-11(14-9-7-13(16)17-2)10-12-6-4-3-5-8-15-12/h11-12,14-15H,3-10H2,1-2H3
InChIKeySYIVVWKGOWIDIU-UHFFFAOYSA-N
MW242.36 g/mol
LogP1.45
Rot. Bonds6

About methyl 3-[1-(azepan-2-yl)propan-2-ylamino]propanoate

methyl 3-[1-(azepan-2-yl)propan-2-ylamino]propanoate (PubChem CID 79560294) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is methyl 3-[1-(azepan-2-yl)propan-2-ylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-(azepan-2-yl)propan-2-ylamino]propanoate
PubChem CID79560294
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Namemethyl 3-[1-(azepan-2-yl)propan-2-ylamino]propanoate
SMILESCOC(=O)CCNC(C)CC1CCCCCN1
InChIInChI=1S/C13H26N2O2/c1-11(14-9-7-13(16)17-2)10-12-6-4-3-5-8-15-12/h11-12,14-15H,3-10H2,1-2H3
InChIKeySYIVVWKGOWIDIU-UHFFFAOYSA-N
XLogP1.45
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 3-[1-(azepan-2-yl)propan-2-ylamino]propanoate 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 3-(1-piperidin-2-ylpropan-2-ylamino)propanoate
CID 79538171
3-(1-pyrrolidin-2-ylpropan-2-ylamino)propanoic acid
CID 79541025
1-(azepan-2-yl)-N-(2-methylsulfonylethyl)propan-2-amine
CID 79560223
N-[1-(azepan-2-yl)propan-2-yl]-4-methoxybutan-1-amine
CID 79560965
4-(1-piperidin-2-ylpropan-2-ylamino)butan-1-ol
CID 106840824
N-[1-(azepan-2-yl)propan-2-yl]-2-methylpropan-1-amine
CID 79553512
5-(1-piperidin-2-ylpropan-2-ylamino)pentan-1-ol
CID 107316724
N-[1-(azepan-2-yl)propan-2-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 79552895
2-methoxy-2-methyl-N-(1-piperidin-2-ylpropan-2-yl)propan-1-amine
CID 104759518
1-[1-(azepan-2-yl)propan-2-ylamino]-3-methoxypropan-2-ol
CID 79560235
1-(azepan-2-yl)-N-(2-butoxyethyl)propan-2-amine
CID 79560725
methyl 2-(azocan-2-yl)acetate
CID 86040521

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(azepan-2-yl)propan-2-ylamino]propanoate?
The IUPAC name of methyl 3-[1-(azepan-2-yl)propan-2-ylamino]propanoate (CID 79560294) is methyl 3-[1-(azepan-2-yl)propan-2-ylamino]propanoate.
What is the SMILES notation for methyl 3-[1-(azepan-2-yl)propan-2-ylamino]propanoate?
The canonical SMILES for methyl 3-[1-(azepan-2-yl)propan-2-ylamino]propanoate is COC(=O)CCNC(C)CC1CCCCCN1.
What is the InChIKey of methyl 3-[1-(azepan-2-yl)propan-2-ylamino]propanoate?
The InChIKey is SYIVVWKGOWIDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-11(14-9-7-13(16)17-2)10-12-6-4-3-5-8-15-12/h11-12,14-15H,3-10H2,1-2H3.
What are the key properties of methyl 3-[1-(azepan-2-yl)propan-2-ylamino]propanoate?
methyl 3-[1-(azepan-2-yl)propan-2-ylamino]propanoate has a molecular weight of 242.36 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(azepan-2-yl)propan-2-ylamino]propanoate is sourced from PubChem (CID 79560294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).