2-[4-[[methyl-(3,3,5-trimethylcyclohexanecarbonyl)amino]methyl]phenoxy]acetic acid

C20H29NO4 — CID 120538080

IUPAC2-[4-[[methyl-(3,3,5-trimethylcyclohexanecarbonyl)amino]methyl]phenoxy]acetic acid
SMILESCC1CC(C(=O)N(C)Cc2ccc(OCC(=O)O)cc2)CC(C)(C)C1
InChIInChI=1S/C20H29NO4/c1-14-9-16(11-20(2,3)10-14)19(24)21(4)12-15-5-7-17(8-6-15)25-13-18(22)23/h5-8,14,16H,9-13H2,1-4H3,(H,22,23)
InChIKeyMPZQBISFSCBYCN-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.57
Rot. Bonds6

About 2-[4-[[methyl-(3,3,5-trimethylcyclohexanecarbonyl)amino]methyl]phenoxy]acetic acid

2-[4-[[methyl-(3,3,5-trimethylcyclohexanecarbonyl)amino]methyl]phenoxy]acetic acid (PubChem CID 120538080) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is 2-[4-[[methyl-(3,3,5-trimethylcyclohexanecarbonyl)amino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[methyl-(3,3,5-trimethylcyclohexanecarbonyl)amino]methyl]phenoxy]acetic acid
PubChem CID120538080
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Name2-[4-[[methyl-(3,3,5-trimethylcyclohexanecarbonyl)amino]methyl]phenoxy]acetic acid
SMILESCC1CC(C(=O)N(C)Cc2ccc(OCC(=O)O)cc2)CC(C)(C)C1
InChIInChI=1S/C20H29NO4/c1-14-9-16(11-20(2,3)10-14)19(24)21(4)12-15-5-7-17(8-6-15)25-13-18(22)23/h5-8,14,16H,9-13H2,1-4H3,(H,22,23)
InChIKeyMPZQBISFSCBYCN-UHFFFAOYSA-N
XLogP3.57
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[[(4,4-difluorocyclohexanecarbonyl)-methylamino]methyl]phenoxy]acetic acid
CID 120538094
2-[4-[[methyl-(2-methyloxane-4-carbonyl)amino]methyl]phenoxy]acetic acid
CID 120538058
4-[[methyl-(3,3,5-trimethylcyclohexyl)amino]methyl]benzoic acid
CID 65056623
2-[3-amino-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenoxy]acetic acid
CID 118310326
2-[4-[[methyl(naphthalene-2-carbonyl)amino]methyl]phenoxy]acetic acid
CID 138043891
N-[(4-methoxyphenyl)methyl]-N-methyl-1-(2-phenoxyacetyl)piperidine-4-carboxamide
CID 55631044
4-amino-N-[(4-ethoxyphenyl)methyl]-N-methylcyclohexane-1-carboxamide
CID 60936865
N-[(4-ethylphenyl)methyl]-N-methylcyclopropanecarboxamide
CID 60630877
2-[4-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]phenoxy]acetic acid
CID 91784125
3-amino-N-[(4-ethoxyphenyl)methyl]-N-methylcyclohexane-1-carboxamide;hydrochloride
CID 119681006
2-[4-[(4-methylpiperidin-1-yl)methyl]phenoxy]acetic acid
CID 23378235
2-[4-[[methyl-[4-(propan-2-ylcarbamoyl)benzoyl]amino]methyl]phenoxy]acetic acid
CID 120538027

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[methyl-(3,3,5-trimethylcyclohexanecarbonyl)amino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[methyl-(3,3,5-trimethylcyclohexanecarbonyl)amino]methyl]phenoxy]acetic acid (CID 120538080) is 2-[4-[[methyl-(3,3,5-trimethylcyclohexanecarbonyl)amino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[methyl-(3,3,5-trimethylcyclohexanecarbonyl)amino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[methyl-(3,3,5-trimethylcyclohexanecarbonyl)amino]methyl]phenoxy]acetic acid is CC1CC(C(=O)N(C)Cc2ccc(OCC(=O)O)cc2)CC(C)(C)C1.
What is the InChIKey of 2-[4-[[methyl-(3,3,5-trimethylcyclohexanecarbonyl)amino]methyl]phenoxy]acetic acid?
The InChIKey is MPZQBISFSCBYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4/c1-14-9-16(11-20(2,3)10-14)19(24)21(4)12-15-5-7-17(8-6-15)25-13-18(22)23/h5-8,14,16H,9-13H2,1-4H3,(H,22,23).
What are the key properties of 2-[4-[[methyl-(3,3,5-trimethylcyclohexanecarbonyl)amino]methyl]phenoxy]acetic acid?
2-[4-[[methyl-(3,3,5-trimethylcyclohexanecarbonyl)amino]methyl]phenoxy]acetic acid has a molecular weight of 347.46 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[methyl-(3,3,5-trimethylcyclohexanecarbonyl)amino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 120538080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).