4-[(2-acetamidoethylamino)methyl]cyclohexane-1-carboxylic acid

C12H22N2O3 — CID 79532227

IUPAC4-[(2-acetamidoethylamino)methyl]cyclohexane-1-carboxylic acid
SMILESCC(=O)NCCNCC1CCC(C(=O)O)CC1
InChIInChI=1S/C12H22N2O3/c1-9(15)14-7-6-13-8-10-2-4-11(5-3-10)12(16)17/h10-11,13H,2-8H2,1H3,(H,14,15)(H,16,17)
InChIKeyWNWCETDPICWVLL-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.60
Rot. Bonds6

About 4-[(2-acetamidoethylamino)methyl]cyclohexane-1-carboxylic acid

4-[(2-acetamidoethylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 79532227) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 4-[(2-acetamidoethylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-acetamidoethylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID79532227
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name4-[(2-acetamidoethylamino)methyl]cyclohexane-1-carboxylic acid
SMILESCC(=O)NCCNCC1CCC(C(=O)O)CC1
InChIInChI=1S/C12H22N2O3/c1-9(15)14-7-6-13-8-10-2-4-11(5-3-10)12(16)17/h10-11,13H,2-8H2,1H3,(H,14,15)(H,16,17)
InChIKeyWNWCETDPICWVLL-UHFFFAOYSA-N
XLogP0.60
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(2-acetamidoethylamino)methyl]cyclohexane-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

N-(2-acetamidoethyl)-2-(cyclopropylmethylamino)acetamide
CID 60867423
4-[(2-ethoxyethylamino)methyl]cyclohexane-1-carboxylic acid
CID 79531975
4-[(2-propan-2-yloxyethylamino)methyl]cyclohexane-1-carboxylic acid
CID 79532230
4-[[2-(diethylamino)ethylamino]methyl]cyclohexane-1-carboxylic acid
CID 79532481
4-[[3-(dimethylamino)propylamino]methyl]cyclohexane-1-carboxylic acid
CID 104964071
4-[(cyclopropanecarbonylamino)methyl]cyclohexane-1-carboxylic acid
CID 79525311
N-[2-[[2-(hydroxymethyl)cyclopentyl]methylamino]ethyl]acetamide
CID 107529594
4-(3-acetamidopropanoylamino)cyclohexane-1-carboxylic acid
CID 60808705
4-[[(2-methylpropan-2-yl)oxymethylamino]methyl]cyclohexane-1-carboxylic acid
CID 151528355
4-[(3-methoxyprop-1-en-2-ylamino)methyl]cyclohexane-1-carboxylic acid
CID 142509197
4-[(3-pyrrolidin-1-ylpropylamino)methyl]cyclohexane-1-carboxylic acid
CID 79532798
N-[2-[(4-tert-butylcyclohexyl)methylamino]ethyl]cyclopropanecarboxamide
CID 115647673

Frequently Asked Questions

What is the IUPAC name of 4-[(2-acetamidoethylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2-acetamidoethylamino)methyl]cyclohexane-1-carboxylic acid (CID 79532227) is 4-[(2-acetamidoethylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2-acetamidoethylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2-acetamidoethylamino)methyl]cyclohexane-1-carboxylic acid is CC(=O)NCCNCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(2-acetamidoethylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is WNWCETDPICWVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-9(15)14-7-6-13-8-10-2-4-11(5-3-10)12(16)17/h10-11,13H,2-8H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 4-[(2-acetamidoethylamino)methyl]cyclohexane-1-carboxylic acid?
4-[(2-acetamidoethylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 242.32 g/mol, XLogP of 0.60, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-acetamidoethylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79532227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).