4-[(4,5-dimethoxy-2-methylphenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid

C19H27NO5 — CID 120690580

IUPAC4-[(4,5-dimethoxy-2-methylphenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCOc1cc(C)c(CN(C)C(=O)C2CCC(C(=O)O)CC2)cc1OC
InChIInChI=1S/C19H27NO5/c1-12-9-16(24-3)17(25-4)10-15(12)11-20(2)18(21)13-5-7-14(8-6-13)19(22)23/h9-10,13-14H,5-8,11H2,1-4H3,(H,22,23)
InChIKeyCQNSKJUMPWOFSP-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.86
Rot. Bonds6

About 4-[(4,5-dimethoxy-2-methylphenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid

4-[(4,5-dimethoxy-2-methylphenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 120690580) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is 4-[(4,5-dimethoxy-2-methylphenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(4,5-dimethoxy-2-methylphenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID120690580
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Name4-[(4,5-dimethoxy-2-methylphenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCOc1cc(C)c(CN(C)C(=O)C2CCC(C(=O)O)CC2)cc1OC
InChIInChI=1S/C19H27NO5/c1-12-9-16(24-3)17(25-4)10-15(12)11-20(2)18(21)13-5-7-14(8-6-13)19(22)23/h9-10,13-14H,5-8,11H2,1-4H3,(H,22,23)
InChIKeyCQNSKJUMPWOFSP-UHFFFAOYSA-N
XLogP2.86
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-N-methyl-1-N-phenylpiperidine-1,3-dicarboxamide
CID 9084986
2-amino-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methylacetamide
CID 115151637
N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119271772
(2S,4S)-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-methoxy-N,1-dimethylpyrrolidine-2-carboxamide
CID 128975607
N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methylmorpholine-3-carboxamide;hydrochloride
CID 119690480
3-amino-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methylurea
CID 115192794
5-[(4,5-dimethoxy-2-methylphenyl)methyl-methylcarbamoyl]furan-2-carboxylic acid
CID 120690586
(2S)-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 9085002
5-[(4,5-dimethoxy-2-methylphenyl)methyl-methylcarbamoyl]pyrazine-2-carboxylic acid
CID 120690573
3-amino-N-methyl-N-[(2,4,5-trimethylphenyl)methyl]cyclobutane-1-carboxamide
CID 115161611
N-[(4-methoxy-2,5-dimethylphenyl)methyl]-N-methylcarbamoyl chloride
CID 115194766
2-amino-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-methoxy-N-methylpropanamide;hydrochloride
CID 120983852

Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethoxy-2-methylphenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(4,5-dimethoxy-2-methylphenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid (CID 120690580) is 4-[(4,5-dimethoxy-2-methylphenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(4,5-dimethoxy-2-methylphenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(4,5-dimethoxy-2-methylphenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid is COc1cc(C)c(CN(C)C(=O)C2CCC(C(=O)O)CC2)cc1OC.
What is the InChIKey of 4-[(4,5-dimethoxy-2-methylphenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is CQNSKJUMPWOFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO5/c1-12-9-16(24-3)17(25-4)10-15(12)11-20(2)18(21)13-5-7-14(8-6-13)19(22)23/h9-10,13-14H,5-8,11H2,1-4H3,(H,22,23).
What are the key properties of 4-[(4,5-dimethoxy-2-methylphenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid?
4-[(4,5-dimethoxy-2-methylphenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 349.43 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethoxy-2-methylphenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120690580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).