4-[[2-[1-(methylamino)cyclohexyl]acetyl]amino]butanoic acid

C13H24N2O3 — CID 65242309

IUPAC4-[[2-[1-(methylamino)cyclohexyl]acetyl]amino]butanoic acid
SMILESCNC1(CC(=O)NCCCC(=O)O)CCCCC1
InChIInChI=1S/C13H24N2O3/c1-14-13(7-3-2-4-8-13)10-11(16)15-9-5-6-12(17)18/h14H,2-10H2,1H3,(H,15,16)(H,17,18)
InChIKeyYNIPOTVBKKLKCZ-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.28
Rot. Bonds7

About 4-[[2-[1-(methylamino)cyclohexyl]acetyl]amino]butanoic acid

4-[[2-[1-(methylamino)cyclohexyl]acetyl]amino]butanoic acid (PubChem CID 65242309) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 4-[[2-[1-(methylamino)cyclohexyl]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[1-(methylamino)cyclohexyl]acetyl]amino]butanoic acid
PubChem CID65242309
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name4-[[2-[1-(methylamino)cyclohexyl]acetyl]amino]butanoic acid
SMILESCNC1(CC(=O)NCCCC(=O)O)CCCCC1
InChIInChI=1S/C13H24N2O3/c1-14-13(7-3-2-4-8-13)10-11(16)15-9-5-6-12(17)18/h14H,2-10H2,1H3,(H,15,16)(H,17,18)
InChIKeyYNIPOTVBKKLKCZ-UHFFFAOYSA-N
XLogP1.28
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-[1-(methylamino)cyclohexyl]acetyl]amino]propanoic acid
CID 65242262
N-(3-hydroxypropyl)-2-[1-(methylamino)cyclohexyl]acetamide
CID 65240439
N-hexyl-2-[1-(methylamino)cyclohexyl]acetamide
CID 65242387
2-[1-(methylamino)cyclohexyl]-N-(4,4,4-trifluorobutyl)acetamide
CID 115519309
N-(2-aminoethyl)-2-[1-(methylamino)cyclohexyl]acetamide
CID 65242364
N-ethyl-2-[1-(methylamino)cyclohexyl]acetamide
CID 65240911
2-[1-[[2-[1-(methylamino)cyclohexyl]acetyl]amino]cyclopentyl]acetic acid
CID 65241615
N-[2-[di(propan-2-yl)amino]ethyl]-2-[1-(methylamino)cyclohexyl]acetamide
CID 65240571
2,2-dimethyl-3-[[2-[1-(methylamino)cyclohexyl]acetyl]amino]propanoic acid
CID 115427967
2-[[2-[1-(methylamino)cyclohexyl]acetyl]amino]pentanedioic acid
CID 65242121
N-[1-(hydroxymethyl)cyclopentyl]-2-[1-(methylamino)cyclohexyl]acetamide
CID 65242231
N-[(2R)-2-hydroxypropyl]-2-[1-(methylamino)cyclohexyl]acetamide
CID 107220990

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[1-(methylamino)cyclohexyl]acetyl]amino]butanoic acid?
The IUPAC name of 4-[[2-[1-(methylamino)cyclohexyl]acetyl]amino]butanoic acid (CID 65242309) is 4-[[2-[1-(methylamino)cyclohexyl]acetyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-[1-(methylamino)cyclohexyl]acetyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-[1-(methylamino)cyclohexyl]acetyl]amino]butanoic acid is CNC1(CC(=O)NCCCC(=O)O)CCCCC1.
What is the InChIKey of 4-[[2-[1-(methylamino)cyclohexyl]acetyl]amino]butanoic acid?
The InChIKey is YNIPOTVBKKLKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-14-13(7-3-2-4-8-13)10-11(16)15-9-5-6-12(17)18/h14H,2-10H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-[[2-[1-(methylamino)cyclohexyl]acetyl]amino]butanoic acid?
4-[[2-[1-(methylamino)cyclohexyl]acetyl]amino]butanoic acid has a molecular weight of 256.35 g/mol, XLogP of 1.28, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[1-(methylamino)cyclohexyl]acetyl]amino]butanoic acid is sourced from PubChem (CID 65242309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).