1-(3-propoxypropylcarbamoyl)azepane-2-carboxylic acid

C14H26N2O4 — CID 82943948

IUPAC1-(3-propoxypropylcarbamoyl)azepane-2-carboxylic acid
SMILESCCCOCCCNC(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C14H26N2O4/c1-2-10-20-11-6-8-15-14(19)16-9-5-3-4-7-12(16)13(17)18/h12H,2-11H2,1H3,(H,15,19)(H,17,18)
InChIKeyCMIHKSNDTUEYRA-UHFFFAOYSA-N
MW286.37 g/mol
LogP1.84
Rot. Bonds7

About 1-(3-propoxypropylcarbamoyl)azepane-2-carboxylic acid

1-(3-propoxypropylcarbamoyl)azepane-2-carboxylic acid (PubChem CID 82943948) has the molecular formula C14H26N2O4 and a molecular weight of 286.37 g/mol. Its IUPAC name is 1-(3-propoxypropylcarbamoyl)azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-propoxypropylcarbamoyl)azepane-2-carboxylic acid
PubChem CID82943948
Molecular FormulaC14H26N2O4
Molecular Weight286.37 g/mol
Exact Mass286.19
IUPAC Name1-(3-propoxypropylcarbamoyl)azepane-2-carboxylic acid
SMILESCCCOCCCNC(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C14H26N2O4/c1-2-10-20-11-6-8-15-14(19)16-9-5-3-4-7-12(16)13(17)18/h12H,2-11H2,1H3,(H,15,19)(H,17,18)
InChIKeyCMIHKSNDTUEYRA-UHFFFAOYSA-N
XLogP1.84
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(3-propoxypropylcarbamoyl)azepane-2-carboxylic 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)-1-(3-propoxypropylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 82943085
1-[3-(cyclopropylmethoxy)propylcarbamoyl]piperidine-2-carboxylic acid
CID 103994468
1-[3-(ethylamino)propylcarbamoyl]azepane-2-carboxylic acid
CID 64562140
1-(pentylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61183075
(2R)-1-[4-(2-methoxyethoxy)butylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 104860990
(2S)-1-(ethylcarbamoyl)piperidine-2-carboxylic acid
CID 66264798
1-[3-(methylamino)propylcarbamoyl]piperidine-2-carboxylic acid
CID 61404205
(2S)-1-(3-propoxypropanoyl)piperidine-2-carboxylic acid
CID 66263294
1-(3-methylsulfonylpropylcarbamoyl)azepane-2-carboxylic acid
CID 64562929
1-(2-propan-2-yloxyethylcarbamoyl)azepane-2-carboxylic acid
CID 113450642
methyl (2R)-1-(butylcarbamoyl)piperidine-2-carboxylate
CID 115536152
1-(2-cyclopropylethylcarbamoyl)azocane-2-carboxylic acid
CID 114239870

Frequently Asked Questions

What is the IUPAC name of 1-(3-propoxypropylcarbamoyl)azepane-2-carboxylic acid?
The IUPAC name of 1-(3-propoxypropylcarbamoyl)azepane-2-carboxylic acid (CID 82943948) is 1-(3-propoxypropylcarbamoyl)azepane-2-carboxylic acid.
What is the SMILES notation for 1-(3-propoxypropylcarbamoyl)azepane-2-carboxylic acid?
The canonical SMILES for 1-(3-propoxypropylcarbamoyl)azepane-2-carboxylic acid is CCCOCCCNC(=O)N1CCCCCC1C(=O)O.
What is the InChIKey of 1-(3-propoxypropylcarbamoyl)azepane-2-carboxylic acid?
The InChIKey is CMIHKSNDTUEYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O4/c1-2-10-20-11-6-8-15-14(19)16-9-5-3-4-7-12(16)13(17)18/h12H,2-11H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 1-(3-propoxypropylcarbamoyl)azepane-2-carboxylic acid?
1-(3-propoxypropylcarbamoyl)azepane-2-carboxylic acid has a molecular weight of 286.37 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-propoxypropylcarbamoyl)azepane-2-carboxylic acid is sourced from PubChem (CID 82943948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).