4-[[(5-bromo-2-methoxyphenyl)methyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid

C17H23BrN2O4 — CID 122024270

IUPAC4-[[(5-bromo-2-methoxyphenyl)methyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(Br)cc1CN(C)C(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C17H23BrN2O4/c1-20(10-12-9-13(18)5-8-15(12)24-2)17(23)19-14-6-3-11(4-7-14)16(21)22/h5,8-9,11,14H,3-4,6-7,10H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyKYXQVZDGACEUGS-UHFFFAOYSA-N
MW399.29 g/mol
LogP3.24
Rot. Bonds5

About 4-[[(5-bromo-2-methoxyphenyl)methyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid

4-[[(5-bromo-2-methoxyphenyl)methyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 122024270) has the molecular formula C17H23BrN2O4 and a molecular weight of 399.29 g/mol. Its IUPAC name is 4-[[(5-bromo-2-methoxyphenyl)methyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(5-bromo-2-methoxyphenyl)methyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID122024270
Molecular FormulaC17H23BrN2O4
Molecular Weight399.29 g/mol
Exact Mass398.08
IUPAC Name4-[[(5-bromo-2-methoxyphenyl)methyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(Br)cc1CN(C)C(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C17H23BrN2O4/c1-20(10-12-9-13(18)5-8-15(12)24-2)17(23)19-14-6-3-11(4-7-14)16(21)22/h5,8-9,11,14H,3-4,6-7,10H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyKYXQVZDGACEUGS-UHFFFAOYSA-N
XLogP3.24
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[(5-bromo-2-methoxyphenyl)methyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

cis-(1R,3S)-3-[[(4-bromophenyl)methyl-methylcarbamoyl]amino]cyclopentane-1-carboxylic acid
CID 106319397
4-[[cyclopropyl-[(2-methoxyphenyl)methyl]carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122025051
2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-cyclopentylacetamide
CID 27098608
4-[[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122025212
2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylcyclopentane-1-carboxamide;hydrochloride
CID 119682796
4-[[2-(2-methoxyphenyl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 60809174
3-cyclopropyl-1-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]urea
CID 113095862
N-[(5-bromo-2-methoxyphenyl)methyl]-N,2,2-trimethylpropanamide
CID 60628271
2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylacetamide
CID 60938044
4-[[1-benzothiophen-3-ylmethyl(methyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122025091
N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-2-(methylamino)acetamide;hydrochloride
CID 119682810
4-[[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 61199226

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-bromo-2-methoxyphenyl)methyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(5-bromo-2-methoxyphenyl)methyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid (CID 122024270) is 4-[[(5-bromo-2-methoxyphenyl)methyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(5-bromo-2-methoxyphenyl)methyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(5-bromo-2-methoxyphenyl)methyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid is COc1ccc(Br)cc1CN(C)C(=O)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[(5-bromo-2-methoxyphenyl)methyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is KYXQVZDGACEUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O4/c1-20(10-12-9-13(18)5-8-15(12)24-2)17(23)19-14-6-3-11(4-7-14)16(21)22/h5,8-9,11,14H,3-4,6-7,10H2,1-2H3,(H,19,23)(H,21,22).
What are the key properties of 4-[[(5-bromo-2-methoxyphenyl)methyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid?
4-[[(5-bromo-2-methoxyphenyl)methyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 399.29 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-bromo-2-methoxyphenyl)methyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122024270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).