4-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid

C21H31N3O4 — CID 122002138

IUPAC4-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESCC1CCC(Oc2cc(CNC(=O)NC3CCC(C(=O)O)CC3)ccn2)CC1
InChIInChI=1S/C21H31N3O4/c1-14-2-8-18(9-3-14)28-19-12-15(10-11-22-19)13-23-21(27)24-17-6-4-16(5-7-17)20(25)26/h10-12,14,16-18H,2-9,13H2,1H3,(H,25,26)(H2,23,24,27)
InChIKeyKNBOKWZSRZJIML-UHFFFAOYSA-N
MW389.50 g/mol
LogP3.48
Rot. Bonds6

About 4-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid

4-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122002138) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is 4-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122002138
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Name4-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESCC1CCC(Oc2cc(CNC(=O)NC3CCC(C(=O)O)CC3)ccn2)CC1
InChIInChI=1S/C21H31N3O4/c1-14-2-8-18(9-3-14)28-19-12-15(10-11-22-19)13-23-21(27)24-17-6-4-16(5-7-17)20(25)26/h10-12,14,16-18H,2-9,13H2,1H3,(H,25,26)(H2,23,24,27)
InChIKeyKNBOKWZSRZJIML-UHFFFAOYSA-N
XLogP3.48
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

4-[(2-cyclohexyloxy-4-pyridinyl)methylamino]cyclohexane-1-carboxylic acid
CID 122030855
(2S,4S)-2-methyl-N-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]piperidine-4-carboxamide;hydrochloride
CID 120636780
2-[(2-methoxy-4-pyridinyl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 64815599
6-methyl-N-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]-2-oxo-1H-pyridine-3-carboxamide
CID 75464024
1-cyclopropyl-3-ethyl-2-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111759488
1-cyclopent-3-en-1-yl-3-[[2-[(3S)-oxolan-3-yl]oxy-4-pyridinyl]methyl]urea
CID 97330579
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111761034
2-[[2-(oxan-4-yloxy)-4-pyridinyl]methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120977266
4-[[(2-cyclopentyloxy-4-pyridinyl)methylcarbamoylamino]methyl]-N-methylbenzamide
CID 38348110
1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-3-[(2S,3R)-2-cyclopropyloxolan-3-yl]urea
CID 124874996
4-[(4-fluorophenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 61190166
1,3-diethyl-2-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]guanidine
CID 111179278

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid (CID 122002138) is 4-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid is CC1CCC(Oc2cc(CNC(=O)NC3CCC(C(=O)O)CC3)ccn2)CC1.
What is the InChIKey of 4-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is KNBOKWZSRZJIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-14-2-8-18(9-3-14)28-19-12-15(10-11-22-19)13-23-21(27)24-17-6-4-16(5-7-17)20(25)26/h10-12,14,16-18H,2-9,13H2,1H3,(H,25,26)(H2,23,24,27).
What are the key properties of 4-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid?
4-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 389.50 g/mol, XLogP of 3.48, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122002138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).