methyl 3-[[2-(1,4-diazepan-1-yl)acetyl]amino]propanoate

C11H21N3O3 — CID 62837481

IUPACmethyl 3-[[2-(1,4-diazepan-1-yl)acetyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)CN1CCCNCC1
InChIInChI=1S/C11H21N3O3/c1-17-11(16)3-5-13-10(15)9-14-7-2-4-12-6-8-14/h12H,2-9H2,1H3,(H,13,15)
InChIKeyYYSPFMQHYIBWDI-UHFFFAOYSA-N
MW243.31 g/mol
LogP-1.04
Rot. Bonds5

About methyl 3-[[2-(1,4-diazepan-1-yl)acetyl]amino]propanoate

methyl 3-[[2-(1,4-diazepan-1-yl)acetyl]amino]propanoate (PubChem CID 62837481) has the molecular formula C11H21N3O3 and a molecular weight of 243.31 g/mol. Its IUPAC name is methyl 3-[[2-(1,4-diazepan-1-yl)acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(1,4-diazepan-1-yl)acetyl]amino]propanoate
PubChem CID62837481
Molecular FormulaC11H21N3O3
Molecular Weight243.31 g/mol
Exact Mass243.16
IUPAC Namemethyl 3-[[2-(1,4-diazepan-1-yl)acetyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)CN1CCCNCC1
InChIInChI=1S/C11H21N3O3/c1-17-11(16)3-5-13-10(15)9-14-7-2-4-12-6-8-14/h12H,2-9H2,1H3,(H,13,15)
InChIKeyYYSPFMQHYIBWDI-UHFFFAOYSA-N
XLogP-1.04
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 5-1.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,4-diazepan-1-yl)-N-(2-methylsulfonylethyl)acetamide
CID 62837051
N-[2-[[2-(1,4-diazepan-1-yl)acetyl]amino]ethyl]-2-methylpropanamide
CID 62839250
2-(1,4-diazepan-1-yl)-N-(3-hydroxy-4-methoxybutyl)acetamide
CID 106247485
2-(1,4-diazepan-1-yl)-N-(2,2-dimethoxyethyl)acetamide
CID 62839766
5-[[2-(1,4-diazepan-1-yl)acetyl]amino]pentanamide
CID 106235926
2-(1,4-diazepan-1-yl)-N-[3-(dimethylamino)propyl]acetamide
CID 54773686
2-(1,4-diazepan-1-yl)-N-[2-(diethylamino)ethyl]acetamide
CID 54773681
2-(1,4-diazepan-1-yl)-N-(3-propoxypropyl)acetamide
CID 82939966
2-(1,4-diazepan-1-yl)-N-(5-hydroxypentyl)acetamide
CID 107317788
2-[2-[[2-(1,4-diazepan-1-yl)acetyl]amino]ethoxy]acetic acid
CID 79456856
2-(1,4-diazepan-1-yl)-N-(7-methyloctyl)acetamide
CID 62839599
N-cyclopropyl-4-[[2-(1,4-diazepan-1-yl)acetyl]amino]butanamide
CID 79401234

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(1,4-diazepan-1-yl)acetyl]amino]propanoate?
The IUPAC name of methyl 3-[[2-(1,4-diazepan-1-yl)acetyl]amino]propanoate (CID 62837481) is methyl 3-[[2-(1,4-diazepan-1-yl)acetyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[2-(1,4-diazepan-1-yl)acetyl]amino]propanoate?
The canonical SMILES for methyl 3-[[2-(1,4-diazepan-1-yl)acetyl]amino]propanoate is COC(=O)CCNC(=O)CN1CCCNCC1.
What is the InChIKey of methyl 3-[[2-(1,4-diazepan-1-yl)acetyl]amino]propanoate?
The InChIKey is YYSPFMQHYIBWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O3/c1-17-11(16)3-5-13-10(15)9-14-7-2-4-12-6-8-14/h12H,2-9H2,1H3,(H,13,15).
What are the key properties of methyl 3-[[2-(1,4-diazepan-1-yl)acetyl]amino]propanoate?
methyl 3-[[2-(1,4-diazepan-1-yl)acetyl]amino]propanoate has a molecular weight of 243.31 g/mol, XLogP of -1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(1,4-diazepan-1-yl)acetyl]amino]propanoate is sourced from PubChem (CID 62837481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).