4-[[(3-methoxyphenyl)methyl-(oxolan-2-ylmethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid

C21H30N2O5 — CID 122025010

IUPAC4-[[(3-methoxyphenyl)methyl-(oxolan-2-ylmethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
SMILESCOc1cccc(CN(CC2CCCO2)C(=O)NC2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C21H30N2O5/c1-27-18-5-2-4-15(12-18)13-23(14-19-6-3-11-28-19)21(26)22-17-9-7-16(8-10-17)20(24)25/h2,4-5,12,16-17,19H,3,6-11,13-14H2,1H3,(H,22,26)(H,24,25)
InChIKeyLMVISIWJOIWJDD-UHFFFAOYSA-N
MW390.48 g/mol
LogP3.03
Rot. Bonds7

About 4-[[(3-methoxyphenyl)methyl-(oxolan-2-ylmethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid

4-[[(3-methoxyphenyl)methyl-(oxolan-2-ylmethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 122025010) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is 4-[[(3-methoxyphenyl)methyl-(oxolan-2-ylmethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(3-methoxyphenyl)methyl-(oxolan-2-ylmethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID122025010
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Name4-[[(3-methoxyphenyl)methyl-(oxolan-2-ylmethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
SMILESCOc1cccc(CN(CC2CCCO2)C(=O)NC2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C21H30N2O5/c1-27-18-5-2-4-15(12-18)13-23(14-19-6-3-11-28-19)21(26)22-17-9-7-16(8-10-17)20(24)25/h2,4-5,12,16-17,19H,3,6-11,13-14H2,1H3,(H,22,26)(H,24,25)
InChIKeyLMVISIWJOIWJDD-UHFFFAOYSA-N
XLogP3.03
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[(3-methoxyphenyl)methyl-(oxolan-2-ylmethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

3-(2-methoxyethyl)-1-[(3-methoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 95050157
3-cyclooctyl-1-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 17065543
3-amino-N-[(3-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)cyclopentane-1-carboxamide
CID 119753278
(2R)-2-amino-N-[(3-methoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 124591748
3-amino-N-[(3-methoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 124611067
2-[(3-methoxyphenyl)methyl-(oxolan-2-ylmethyl)carbamoyl]pyridine-4-carboxylic acid
CID 122055429
4-[benzyl-[[(2R)-oxolan-2-yl]methyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 129467722
3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 4105893
4-[(3-methoxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 60809214
N-[(3-methoxyphenyl)methyl]-5-methyl-N-(oxolan-2-ylmethyl)pyridine-2-carboxamide
CID 75387976
N-[(3-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)formamide
CID 87894906
4,5-dichloro-N-[(3-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-1H-pyrrole-2-carboxamide
CID 86847436

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-methoxyphenyl)methyl-(oxolan-2-ylmethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(3-methoxyphenyl)methyl-(oxolan-2-ylmethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid (CID 122025010) is 4-[[(3-methoxyphenyl)methyl-(oxolan-2-ylmethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(3-methoxyphenyl)methyl-(oxolan-2-ylmethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(3-methoxyphenyl)methyl-(oxolan-2-ylmethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid is COc1cccc(CN(CC2CCCO2)C(=O)NC2CCC(C(=O)O)CC2)c1.
What is the InChIKey of 4-[[(3-methoxyphenyl)methyl-(oxolan-2-ylmethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is LMVISIWJOIWJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-27-18-5-2-4-15(12-18)13-23(14-19-6-3-11-28-19)21(26)22-17-9-7-16(8-10-17)20(24)25/h2,4-5,12,16-17,19H,3,6-11,13-14H2,1H3,(H,22,26)(H,24,25).
What are the key properties of 4-[[(3-methoxyphenyl)methyl-(oxolan-2-ylmethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid?
4-[[(3-methoxyphenyl)methyl-(oxolan-2-ylmethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 390.48 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-methoxyphenyl)methyl-(oxolan-2-ylmethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122025010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).