methyl 3-(4-methyl-1,4-diazepan-1-yl)propanoate

C10H20N2O2 — CID 25219281

IUPACmethyl 3-(4-methyl-1,4-diazepan-1-yl)propanoate
SMILESCOC(=O)CCN1CCCN(C)CC1
InChIInChI=1S/C10H20N2O2/c1-11-5-3-6-12(9-8-11)7-4-10(13)14-2/h3-9H2,1-2H3
InChIKeyCBKOKUVXLJPXQI-UHFFFAOYSA-N
MW200.28 g/mol
LogP0.19
Rot. Bonds3

About methyl 3-(4-methyl-1,4-diazepan-1-yl)propanoate

methyl 3-(4-methyl-1,4-diazepan-1-yl)propanoate (PubChem CID 25219281) has the molecular formula C10H20N2O2 and a molecular weight of 200.28 g/mol. Its IUPAC name is methyl 3-(4-methyl-1,4-diazepan-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-methyl-1,4-diazepan-1-yl)propanoate
PubChem CID25219281
Molecular FormulaC10H20N2O2
Molecular Weight200.28 g/mol
Exact Mass200.15
IUPAC Namemethyl 3-(4-methyl-1,4-diazepan-1-yl)propanoate
SMILESCOC(=O)CCN1CCCN(C)CC1
InChIInChI=1S/C10H20N2O2/c1-11-5-3-6-12(9-8-11)7-4-10(13)14-2/h3-9H2,1-2H3
InChIKeyCBKOKUVXLJPXQI-UHFFFAOYSA-N
XLogP0.19
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]propanoate
CID 115537132
methyl 3-piperidin-1-ylpropanoate;hydrochloride
CID 22077061
methyl 3-(4-acetyl-1,4-diazepan-1-yl)propanoate
CID 60699890
4-(4-methyl-1,4-diazepan-1-yl)butan-2-one
CID 28830199
methyl 3-(4-trimethylsilylpiperazin-1-yl)propanoate
CID 140660761
ethane;methyl 4-(4-methylpiperazin-1-yl)butanoate
CID 171562662
3-(4-methylpiperazin-1-yl)propaneperoxoic acid
CID 139522167
copper;ethyl 3-(4,8,11-trimethyl-1,4,8,11-tetrazacyclotetradec-1-yl)propanoate;diperchlorate
CID 71677141
methyl 3-[4-(4-methoxybutyl)piperazin-1-yl]propanoate
CID 112691924
4,4-dimethyl-1-(4-methyl-1,4-diazepan-1-yl)pentan-3-one
CID 62624586
methyl 3-[4-(6-hydroxyhexyl)piperazin-1-yl]propanoate
CID 113252132
methyl 3-[4-(5-hydroxypentyl)piperazin-1-yl]propanoate
CID 78918620

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methyl-1,4-diazepan-1-yl)propanoate?
The IUPAC name of methyl 3-(4-methyl-1,4-diazepan-1-yl)propanoate (CID 25219281) is methyl 3-(4-methyl-1,4-diazepan-1-yl)propanoate.
What is the SMILES notation for methyl 3-(4-methyl-1,4-diazepan-1-yl)propanoate?
The canonical SMILES for methyl 3-(4-methyl-1,4-diazepan-1-yl)propanoate is COC(=O)CCN1CCCN(C)CC1.
What is the InChIKey of methyl 3-(4-methyl-1,4-diazepan-1-yl)propanoate?
The InChIKey is CBKOKUVXLJPXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O2/c1-11-5-3-6-12(9-8-11)7-4-10(13)14-2/h3-9H2,1-2H3.
What are the key properties of methyl 3-(4-methyl-1,4-diazepan-1-yl)propanoate?
methyl 3-(4-methyl-1,4-diazepan-1-yl)propanoate has a molecular weight of 200.28 g/mol, XLogP of 0.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methyl-1,4-diazepan-1-yl)propanoate is sourced from PubChem (CID 25219281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).