1-[3-(ethylamino)propylcarbamoyl]azepane-2-carboxylic acid

C13H25N3O3 — CID 64562140

IUPAC1-[3-(ethylamino)propylcarbamoyl]azepane-2-carboxylic acid
SMILESCCNCCCNC(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C13H25N3O3/c1-2-14-8-6-9-15-13(19)16-10-5-3-4-7-11(16)12(17)18/h11,14H,2-10H2,1H3,(H,15,19)(H,17,18)
InChIKeyNOIJFCOFVCKSBA-UHFFFAOYSA-N
MW271.36 g/mol
LogP1.02
Rot. Bonds6

About 1-[3-(ethylamino)propylcarbamoyl]azepane-2-carboxylic acid

1-[3-(ethylamino)propylcarbamoyl]azepane-2-carboxylic acid (PubChem CID 64562140) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is 1-[3-(ethylamino)propylcarbamoyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(ethylamino)propylcarbamoyl]azepane-2-carboxylic acid
PubChem CID64562140
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Name1-[3-(ethylamino)propylcarbamoyl]azepane-2-carboxylic acid
SMILESCCNCCCNC(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C13H25N3O3/c1-2-14-8-6-9-15-13(19)16-10-5-3-4-7-11(16)12(17)18/h11,14H,2-10H2,1H3,(H,15,19)(H,17,18)
InChIKeyNOIJFCOFVCKSBA-UHFFFAOYSA-N
XLogP1.02
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(methylamino)propylcarbamoyl]piperidine-2-carboxylic acid
CID 61404205
(2S)-1-(ethylcarbamoyl)piperidine-2-carboxylic acid
CID 66264798
1-(3-propoxypropylcarbamoyl)azepane-2-carboxylic acid
CID 82943948
1-(pentylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61183075
1-(3-methylsulfonylpropylcarbamoyl)azepane-2-carboxylic acid
CID 64562929
1-(2-cyclopropylethylcarbamoyl)azocane-2-carboxylic acid
CID 114239870
(2S)-1-(3-cyclopentylpropylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 103995479
(2R)-1-(3-propoxypropylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 82943085
1-(prop-2-ynylcarbamoyl)azepane-2-carboxylic acid
CID 64563682
1-[3-(cyclopropylmethoxy)propylcarbamoyl]piperidine-2-carboxylic acid
CID 103994468
1-(2-propan-2-yloxyethylcarbamoyl)azepane-2-carboxylic acid
CID 113450642
(2R)-1-[4-(dimethylamino)butylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78922567

Frequently Asked Questions

What is the IUPAC name of 1-[3-(ethylamino)propylcarbamoyl]azepane-2-carboxylic acid?
The IUPAC name of 1-[3-(ethylamino)propylcarbamoyl]azepane-2-carboxylic acid (CID 64562140) is 1-[3-(ethylamino)propylcarbamoyl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[3-(ethylamino)propylcarbamoyl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[3-(ethylamino)propylcarbamoyl]azepane-2-carboxylic acid is CCNCCCNC(=O)N1CCCCCC1C(=O)O.
What is the InChIKey of 1-[3-(ethylamino)propylcarbamoyl]azepane-2-carboxylic acid?
The InChIKey is NOIJFCOFVCKSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3/c1-2-14-8-6-9-15-13(19)16-10-5-3-4-7-11(16)12(17)18/h11,14H,2-10H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 1-[3-(ethylamino)propylcarbamoyl]azepane-2-carboxylic acid?
1-[3-(ethylamino)propylcarbamoyl]azepane-2-carboxylic acid has a molecular weight of 271.36 g/mol, XLogP of 1.02, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(ethylamino)propylcarbamoyl]azepane-2-carboxylic acid is sourced from PubChem (CID 64562140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).