1-[(pentylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid

C15H28N2O3 — CID 115444674

IUPAC1-[(pentylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid
SMILESCCCCCNC(=O)NCC1(C(=O)O)CCCCCC1
InChIInChI=1S/C15H28N2O3/c1-2-3-8-11-16-14(20)17-12-15(13(18)19)9-6-4-5-7-10-15/h2-12H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyMKWSXDVKMODUDD-UHFFFAOYSA-N
MW284.40 g/mol
LogP2.90
Rot. Bonds7

About 1-[(pentylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid

1-[(pentylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid (PubChem CID 115444674) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is 1-[(pentylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(pentylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid
PubChem CID115444674
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Name1-[(pentylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid
SMILESCCCCCNC(=O)NCC1(C(=O)O)CCCCCC1
InChIInChI=1S/C15H28N2O3/c1-2-3-8-11-16-14(20)17-12-15(13(18)19)9-6-4-5-7-10-15/h2-12H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyMKWSXDVKMODUDD-UHFFFAOYSA-N
XLogP2.90
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(pentylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[3-(methylamino)propylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 115436781
1-[(3-methylsulfanylpropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 113309790
1-[(3-ethoxypropylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid
CID 115433979
1-[[3-(diethylamino)propylcarbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115433956
1-[(4-methylpentylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid
CID 113309359
1-[2-oxo-2-(pentylamino)ethyl]cycloheptane-1-carboxylic acid
CID 43529498
1-[[2-(diethylamino)ethylcarbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115433944
1-[(hexan-2-ylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid
CID 113309355
1-[[3-(cyclopropylamino)propylcarbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115434091
1-[(2-butoxyethylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
CID 113312514
1-[(4-propan-2-yloxybutylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid
CID 106004382
1-[(4-methoxybutylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
CID 115451502

Frequently Asked Questions

What is the IUPAC name of 1-[(pentylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[(pentylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid (CID 115444674) is 1-[(pentylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[(pentylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[(pentylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid is CCCCCNC(=O)NCC1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-[(pentylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid?
The InChIKey is MKWSXDVKMODUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3/c1-2-3-8-11-16-14(20)17-12-15(13(18)19)9-6-4-5-7-10-15/h2-12H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 1-[(pentylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid?
1-[(pentylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid has a molecular weight of 284.40 g/mol, XLogP of 2.90, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(pentylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 115444674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).