2-[4-[3-(methylamino)propanoyl]-1,4-diazepan-1-yl]acetic acid

C11H21N3O3 — CID 55118909

IUPAC2-[4-[3-(methylamino)propanoyl]-1,4-diazepan-1-yl]acetic acid
SMILESCNCCC(=O)N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C11H21N3O3/c1-12-4-3-10(15)14-6-2-5-13(7-8-14)9-11(16)17/h12H,2-9H2,1H3,(H,16,17)
InChIKeyHQJQNQWNLAOTFO-UHFFFAOYSA-N
MW243.31 g/mol
LogP-0.79
Rot. Bonds5

About 2-[4-[3-(methylamino)propanoyl]-1,4-diazepan-1-yl]acetic acid

2-[4-[3-(methylamino)propanoyl]-1,4-diazepan-1-yl]acetic acid (PubChem CID 55118909) has the molecular formula C11H21N3O3 and a molecular weight of 243.31 g/mol. Its IUPAC name is 2-[4-[3-(methylamino)propanoyl]-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(methylamino)propanoyl]-1,4-diazepan-1-yl]acetic acid
PubChem CID55118909
Molecular FormulaC11H21N3O3
Molecular Weight243.31 g/mol
Exact Mass243.16
IUPAC Name2-[4-[3-(methylamino)propanoyl]-1,4-diazepan-1-yl]acetic acid
SMILESCNCCC(=O)N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C11H21N3O3/c1-12-4-3-10(15)14-6-2-5-13(7-8-14)9-11(16)17/h12H,2-9H2,1H3,(H,16,17)
InChIKeyHQJQNQWNLAOTFO-UHFFFAOYSA-N
XLogP-0.79
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(7-aminoheptanoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823391
2-[4-(5-amino-4-methylpentanoyl)-1,4-diazepan-1-yl]acetic acid
CID 82011803
2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid
CID 4776245
2-[4-(dimethylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
CID 62825178
2-[4-(butylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
CID 62824119
2-[4-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 62824161
2-[4-[methyl-[3-(methylamino)-3-oxopropyl]carbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 106917007
2-(4-heptanoylpiperazin-1-yl)acetic acid
CID 43521357
2-[4-[(4-amino-4-oxobutyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 62823777
1-(aziridin-1-yl)-4-(methylamino)butan-2-one
CID 59135530
2-[4-(3-imidazol-1-ylpropanoyl)-1,4-diazepan-1-yl]acetic acid
CID 62822851
2-[4-(3-ethoxypropanoyl)piperazin-1-yl]acetic acid
CID 62590443

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(methylamino)propanoyl]-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-[3-(methylamino)propanoyl]-1,4-diazepan-1-yl]acetic acid (CID 55118909) is 2-[4-[3-(methylamino)propanoyl]-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-(methylamino)propanoyl]-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[3-(methylamino)propanoyl]-1,4-diazepan-1-yl]acetic acid is CNCCC(=O)N1CCCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-[3-(methylamino)propanoyl]-1,4-diazepan-1-yl]acetic acid?
The InChIKey is HQJQNQWNLAOTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O3/c1-12-4-3-10(15)14-6-2-5-13(7-8-14)9-11(16)17/h12H,2-9H2,1H3,(H,16,17).
What are the key properties of 2-[4-[3-(methylamino)propanoyl]-1,4-diazepan-1-yl]acetic acid?
2-[4-[3-(methylamino)propanoyl]-1,4-diazepan-1-yl]acetic acid has a molecular weight of 243.31 g/mol, XLogP of -0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(methylamino)propanoyl]-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 55118909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).