1-[2-(cycloheptanecarbonylamino)ethyl]imidazole-4-carboxylic acid

C14H21N3O3 — CID 107496991

IUPAC1-[2-(cycloheptanecarbonylamino)ethyl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNC(=O)C2CCCCCC2)cn1
InChIInChI=1S/C14H21N3O3/c18-13(11-5-3-1-2-4-6-11)15-7-8-17-9-12(14(19)20)16-10-17/h9-11H,1-8H2,(H,15,18)(H,19,20)
InChIKeyTZUBTDQYTFQADC-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.67
Rot. Bonds5

About 1-[2-(cycloheptanecarbonylamino)ethyl]imidazole-4-carboxylic acid

1-[2-(cycloheptanecarbonylamino)ethyl]imidazole-4-carboxylic acid (PubChem CID 107496991) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-[2-(cycloheptanecarbonylamino)ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(cycloheptanecarbonylamino)ethyl]imidazole-4-carboxylic acid
PubChem CID107496991
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name1-[2-(cycloheptanecarbonylamino)ethyl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNC(=O)C2CCCCCC2)cn1
InChIInChI=1S/C14H21N3O3/c18-13(11-5-3-1-2-4-6-11)15-7-8-17-9-12(14(19)20)16-10-17/h9-11H,1-8H2,(H,15,18)(H,19,20)
InChIKeyTZUBTDQYTFQADC-UHFFFAOYSA-N
XLogP1.67
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cycloheptanecarbonylamino)ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-(cycloheptanecarbonylamino)ethyl]imidazole-4-carboxylic acid (CID 107496991) is 1-[2-(cycloheptanecarbonylamino)ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(cycloheptanecarbonylamino)ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(cycloheptanecarbonylamino)ethyl]imidazole-4-carboxylic acid is O=C(O)c1cn(CCNC(=O)C2CCCCCC2)cn1.
What is the InChIKey of 1-[2-(cycloheptanecarbonylamino)ethyl]imidazole-4-carboxylic acid?
The InChIKey is TZUBTDQYTFQADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c18-13(11-5-3-1-2-4-6-11)15-7-8-17-9-12(14(19)20)16-10-17/h9-11H,1-8H2,(H,15,18)(H,19,20).
What are the key properties of 1-[2-(cycloheptanecarbonylamino)ethyl]imidazole-4-carboxylic acid?
1-[2-(cycloheptanecarbonylamino)ethyl]imidazole-4-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cycloheptanecarbonylamino)ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 107496991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).