3-[(1-ethylpiperidin-4-yl)-methylamino]-1-(methylamino)cyclohexane-1-carboxylic acid

C16H31N3O2 — CID 79627505

IUPAC3-[(1-ethylpiperidin-4-yl)-methylamino]-1-(methylamino)cyclohexane-1-carboxylic acid
SMILESCCN1CCC(N(C)C2CCCC(NC)(C(=O)O)C2)CC1
InChIInChI=1S/C16H31N3O2/c1-4-19-10-7-13(8-11-19)18(3)14-6-5-9-16(12-14,17-2)15(20)21/h13-14,17H,4-12H2,1-3H3,(H,20,21)
InChIKeyBKQXJHDNBXYHLN-UHFFFAOYSA-N
MW297.44 g/mol
LogP1.39
Rot. Bonds5

About 3-[(1-ethylpiperidin-4-yl)-methylamino]-1-(methylamino)cyclohexane-1-carboxylic acid

3-[(1-ethylpiperidin-4-yl)-methylamino]-1-(methylamino)cyclohexane-1-carboxylic acid (PubChem CID 79627505) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is 3-[(1-ethylpiperidin-4-yl)-methylamino]-1-(methylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(1-ethylpiperidin-4-yl)-methylamino]-1-(methylamino)cyclohexane-1-carboxylic acid
PubChem CID79627505
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Name3-[(1-ethylpiperidin-4-yl)-methylamino]-1-(methylamino)cyclohexane-1-carboxylic acid
SMILESCCN1CCC(N(C)C2CCCC(NC)(C(=O)O)C2)CC1
InChIInChI=1S/C16H31N3O2/c1-4-19-10-7-13(8-11-19)18(3)14-6-5-9-16(12-14,17-2)15(20)21/h13-14,17H,4-12H2,1-3H3,(H,20,21)
InChIKeyBKQXJHDNBXYHLN-UHFFFAOYSA-N
XLogP1.39
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(methylamino)-3-[methyl-(1-methylpiperidin-4-yl)amino]cyclohexane-1-carboxamide
CID 79636895
[1-(ethylamino)-3-[(1-ethylpiperidin-4-yl)-methylamino]cyclohexyl]methanol
CID 79635686
methyl 1-amino-3-[(1-ethylpiperidin-4-yl)-methylamino]cyclohexane-1-carboxylate
CID 79627504
3-[cyclopentyl(ethyl)amino]-1-(methylamino)cyclohexane-1-carboxylic acid
CID 79636692
1-(cyclopropylamino)-3-[cyclopropyl(methyl)amino]cyclohexane-1-carboxylic acid
CID 79635913
3-[ethyl(propyl)amino]-1-(methylamino)cyclohexane-1-carboxylic acid
CID 79636451
3-[cyclopentylmethyl(methyl)amino]-1-(methylamino)cyclohexane-1-carboxylic acid
CID 79641441
3-[cyclohexyl(methyl)amino]-1-(ethylamino)cyclopentane-1-carboxylic acid
CID 79650504
N-cyclobutyl-1-ethyl-N-methylpiperidin-4-amine;hydrofluoride
CID 178156932
N-cyclopentyl-1-ethyl-N-methylpiperidin-4-amine
CID 178157207
3-(4-ethylpiperazin-1-yl)-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79649771
1-ethyl-4-(methylamino)azepane-4-carboxylic acid
CID 65075798

Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethylpiperidin-4-yl)-methylamino]-1-(methylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(1-ethylpiperidin-4-yl)-methylamino]-1-(methylamino)cyclohexane-1-carboxylic acid (CID 79627505) is 3-[(1-ethylpiperidin-4-yl)-methylamino]-1-(methylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(1-ethylpiperidin-4-yl)-methylamino]-1-(methylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(1-ethylpiperidin-4-yl)-methylamino]-1-(methylamino)cyclohexane-1-carboxylic acid is CCN1CCC(N(C)C2CCCC(NC)(C(=O)O)C2)CC1.
What is the InChIKey of 3-[(1-ethylpiperidin-4-yl)-methylamino]-1-(methylamino)cyclohexane-1-carboxylic acid?
The InChIKey is BKQXJHDNBXYHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-4-19-10-7-13(8-11-19)18(3)14-6-5-9-16(12-14,17-2)15(20)21/h13-14,17H,4-12H2,1-3H3,(H,20,21).
What are the key properties of 3-[(1-ethylpiperidin-4-yl)-methylamino]-1-(methylamino)cyclohexane-1-carboxylic acid?
3-[(1-ethylpiperidin-4-yl)-methylamino]-1-(methylamino)cyclohexane-1-carboxylic acid has a molecular weight of 297.44 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethylpiperidin-4-yl)-methylamino]-1-(methylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79627505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).