1-[(1-ethylimidazol-2-yl)amino]cycloheptane-1-carboxylic acid

C13H21N3O2 — CID 62137475

IUPAC1-[(1-ethylimidazol-2-yl)amino]cycloheptane-1-carboxylic acid
SMILESCCn1ccnc1NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C13H21N3O2/c1-2-16-10-9-14-12(16)15-13(11(17)18)7-5-3-4-6-8-13/h9-10H,2-8H2,1H3,(H,14,15)(H,17,18)
InChIKeyHDRULXKSMMDGMG-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.49
Rot. Bonds4

About 1-[(1-ethylimidazol-2-yl)amino]cycloheptane-1-carboxylic acid

1-[(1-ethylimidazol-2-yl)amino]cycloheptane-1-carboxylic acid (PubChem CID 62137475) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-[(1-ethylimidazol-2-yl)amino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(1-ethylimidazol-2-yl)amino]cycloheptane-1-carboxylic acid
PubChem CID62137475
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name1-[(1-ethylimidazol-2-yl)amino]cycloheptane-1-carboxylic acid
SMILESCCn1ccnc1NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C13H21N3O2/c1-2-16-10-9-14-12(16)15-13(11(17)18)7-5-3-4-6-8-13/h9-10H,2-8H2,1H3,(H,14,15)(H,17,18)
InChIKeyHDRULXKSMMDGMG-UHFFFAOYSA-N
XLogP2.49
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylimidazol-2-yl)amino]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[(1-ethylimidazol-2-yl)amino]cycloheptane-1-carboxylic acid (CID 62137475) is 1-[(1-ethylimidazol-2-yl)amino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[(1-ethylimidazol-2-yl)amino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[(1-ethylimidazol-2-yl)amino]cycloheptane-1-carboxylic acid is CCn1ccnc1NC1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-[(1-ethylimidazol-2-yl)amino]cycloheptane-1-carboxylic acid?
The InChIKey is HDRULXKSMMDGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-2-16-10-9-14-12(16)15-13(11(17)18)7-5-3-4-6-8-13/h9-10H,2-8H2,1H3,(H,14,15)(H,17,18).
What are the key properties of 1-[(1-ethylimidazol-2-yl)amino]cycloheptane-1-carboxylic acid?
1-[(1-ethylimidazol-2-yl)amino]cycloheptane-1-carboxylic acid has a molecular weight of 251.33 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylimidazol-2-yl)amino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 62137475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).