1-(hept-6-enylcarbamoylamino)cycloheptane-1-carboxylic acid

C16H28N2O3 — CID 107006348

IUPAC1-(hept-6-enylcarbamoylamino)cycloheptane-1-carboxylic acid
SMILESC=CCCCCCNC(=O)NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C16H28N2O3/c1-2-3-4-7-10-13-17-15(21)18-16(14(19)20)11-8-5-6-9-12-16/h2H,1,3-13H2,(H,19,20)(H2,17,18,21)
InChIKeyGJIHJHQCBUCIAM-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.21
Rot. Bonds8

About 1-(hept-6-enylcarbamoylamino)cycloheptane-1-carboxylic acid

1-(hept-6-enylcarbamoylamino)cycloheptane-1-carboxylic acid (PubChem CID 107006348) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 1-(hept-6-enylcarbamoylamino)cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-(hept-6-enylcarbamoylamino)cycloheptane-1-carboxylic acid
PubChem CID107006348
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name1-(hept-6-enylcarbamoylamino)cycloheptane-1-carboxylic acid
SMILESC=CCCCCCNC(=O)NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C16H28N2O3/c1-2-3-4-7-10-13-17-15(21)18-16(14(19)20)11-8-5-6-9-12-16/h2H,1,3-13H2,(H,19,20)(H2,17,18,21)
InChIKeyGJIHJHQCBUCIAM-UHFFFAOYSA-N
XLogP3.21
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(hexylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 29006529
1-(hexylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 29006531
1-(5-methoxypentylcarbamoylamino)cyclobutane-1-carboxylic acid
CID 114131676
1-(2-aminoethylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 61402688
1-[3-(diethylamino)propylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 61191866
1-(2-pyrrolidin-1-ylethylcarbamoylamino)cycloheptane-1-carboxylic acid
CID 62634646
1-(2-sulfamoylethylcarbamoylamino)cycloheptane-1-carboxylic acid
CID 61203572
1-[(3-methoxy-3-oxopropyl)carbamoylamino]cycloheptane-1-carboxylic acid
CID 61299743
1-(2-cyclobutylethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 113364347
1-(2-cyclopentyloxyethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 63832820
1-[[2-(methylamino)-2-oxoethyl]carbamoylamino]cycloheptane-1-carboxylic acid
CID 61199319
1-[2-[ethyl(methyl)amino]ethylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 62635853

Frequently Asked Questions

What is the IUPAC name of 1-(hept-6-enylcarbamoylamino)cycloheptane-1-carboxylic acid?
The IUPAC name of 1-(hept-6-enylcarbamoylamino)cycloheptane-1-carboxylic acid (CID 107006348) is 1-(hept-6-enylcarbamoylamino)cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-(hept-6-enylcarbamoylamino)cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-(hept-6-enylcarbamoylamino)cycloheptane-1-carboxylic acid is C=CCCCCCNC(=O)NC1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-(hept-6-enylcarbamoylamino)cycloheptane-1-carboxylic acid?
The InChIKey is GJIHJHQCBUCIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-2-3-4-7-10-13-17-15(21)18-16(14(19)20)11-8-5-6-9-12-16/h2H,1,3-13H2,(H,19,20)(H2,17,18,21).
What are the key properties of 1-(hept-6-enylcarbamoylamino)cycloheptane-1-carboxylic acid?
1-(hept-6-enylcarbamoylamino)cycloheptane-1-carboxylic acid has a molecular weight of 296.41 g/mol, XLogP of 3.21, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hept-6-enylcarbamoylamino)cycloheptane-1-carboxylic acid is sourced from PubChem (CID 107006348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).