1-[2-cyanoethyl(2-methoxyethyl)carbamoyl]azepane-2-carboxylic acid

C14H23N3O4 — CID 64563520

IUPAC1-[2-cyanoethyl(2-methoxyethyl)carbamoyl]azepane-2-carboxylic acid
SMILESCOCCN(CCC#N)C(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C14H23N3O4/c1-21-11-10-16(8-5-7-15)14(20)17-9-4-2-3-6-12(17)13(18)19/h12H,2-6,8-11H2,1H3,(H,18,19)
InChIKeyHEFPYGAQUOQRSA-UHFFFAOYSA-N
MW297.36 g/mol
LogP1.30
Rot. Bonds6

About 1-[2-cyanoethyl(2-methoxyethyl)carbamoyl]azepane-2-carboxylic acid

1-[2-cyanoethyl(2-methoxyethyl)carbamoyl]azepane-2-carboxylic acid (PubChem CID 64563520) has the molecular formula C14H23N3O4 and a molecular weight of 297.36 g/mol. Its IUPAC name is 1-[2-cyanoethyl(2-methoxyethyl)carbamoyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-cyanoethyl(2-methoxyethyl)carbamoyl]azepane-2-carboxylic acid
PubChem CID64563520
Molecular FormulaC14H23N3O4
Molecular Weight297.36 g/mol
Exact Mass297.17
IUPAC Name1-[2-cyanoethyl(2-methoxyethyl)carbamoyl]azepane-2-carboxylic acid
SMILESCOCCN(CCC#N)C(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C14H23N3O4/c1-21-11-10-16(8-5-7-15)14(20)17-9-4-2-3-6-12(17)13(18)19/h12H,2-6,8-11H2,1H3,(H,18,19)
InChIKeyHEFPYGAQUOQRSA-UHFFFAOYSA-N
XLogP1.30
TPSA93.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-cyanoethyl(2-methoxyethyl)carbamoyl]piperidine-3-carboxylic acid
CID 63286603
1-[2-cyanoethyl(2-methoxyethyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 55171533
N-(2-cyanoethyl)-N-(2-methoxyethyl)cycloheptanecarboxamide
CID 55167313
1-[bis(2-hydroxyethyl)carbamoyl]azepane-2-carboxylic acid
CID 64564677
1-[2-ethoxyethyl(ethyl)carbamoyl]piperidine-2-carboxylic acid
CID 55228473
N-(2-cyanoethyl)-N-(2-methoxyethyl)bicyclo[4.1.0]heptane-7-carboxamide
CID 79884629
N-(2-cyanoethyl)-N-(2-methoxyethyl)morpholine-4-carboxamide
CID 79156132
3-tert-butyl-1-(2-cyanoethyl)-1-(2-methoxyethyl)urea
CID 55220407
(2R)-1-[3-[[3-[(2R)-2-carboxypyrrolidin-1-yl]-3-oxopropyl]-(2-methoxyethyl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 54367996
1-[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 43441954
2-[(2-ethoxycarbonylpyrrolidine-1-carbonyl)-(2-methoxyethyl)amino]acetic acid
CID 79270281
1-[cyclopentylmethyl(methyl)carbamoyl]azepane-2-carboxylic acid
CID 64564499

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyanoethyl(2-methoxyethyl)carbamoyl]azepane-2-carboxylic acid?
The IUPAC name of 1-[2-cyanoethyl(2-methoxyethyl)carbamoyl]azepane-2-carboxylic acid (CID 64563520) is 1-[2-cyanoethyl(2-methoxyethyl)carbamoyl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[2-cyanoethyl(2-methoxyethyl)carbamoyl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[2-cyanoethyl(2-methoxyethyl)carbamoyl]azepane-2-carboxylic acid is COCCN(CCC#N)C(=O)N1CCCCCC1C(=O)O.
What is the InChIKey of 1-[2-cyanoethyl(2-methoxyethyl)carbamoyl]azepane-2-carboxylic acid?
The InChIKey is HEFPYGAQUOQRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4/c1-21-11-10-16(8-5-7-15)14(20)17-9-4-2-3-6-12(17)13(18)19/h12H,2-6,8-11H2,1H3,(H,18,19).
What are the key properties of 1-[2-cyanoethyl(2-methoxyethyl)carbamoyl]azepane-2-carboxylic acid?
1-[2-cyanoethyl(2-methoxyethyl)carbamoyl]azepane-2-carboxylic acid has a molecular weight of 297.36 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyanoethyl(2-methoxyethyl)carbamoyl]azepane-2-carboxylic acid is sourced from PubChem (CID 64563520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).