1-[[3-(4-bromophenyl)propanoylamino]methyl]cyclohexane-1-carboxylic acid

C17H22BrNO3 — CID 120545011

IUPAC1-[[3-(4-bromophenyl)propanoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(CCc1ccc(Br)cc1)NCC1(C(=O)O)CCCCC1
InChIInChI=1S/C17H22BrNO3/c18-14-7-4-13(5-8-14)6-9-15(20)19-12-17(16(21)22)10-2-1-3-11-17/h4-5,7-8H,1-3,6,9-12H2,(H,19,20)(H,21,22)
InChIKeyOSIBOYKEIKLOJL-UHFFFAOYSA-N
MW368.27 g/mol
LogP3.53
Rot. Bonds6

About 1-[[3-(4-bromophenyl)propanoylamino]methyl]cyclohexane-1-carboxylic acid

1-[[3-(4-bromophenyl)propanoylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 120545011) has the molecular formula C17H22BrNO3 and a molecular weight of 368.27 g/mol. Its IUPAC name is 1-[[3-(4-bromophenyl)propanoylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(4-bromophenyl)propanoylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID120545011
Molecular FormulaC17H22BrNO3
Molecular Weight368.27 g/mol
Exact Mass367.08
IUPAC Name1-[[3-(4-bromophenyl)propanoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(CCc1ccc(Br)cc1)NCC1(C(=O)O)CCCCC1
InChIInChI=1S/C17H22BrNO3/c18-14-7-4-13(5-8-14)6-9-15(20)19-12-17(16(21)22)10-2-1-3-11-17/h4-5,7-8H,1-3,6,9-12H2,(H,19,20)(H,21,22)
InChIKeyOSIBOYKEIKLOJL-UHFFFAOYSA-N
XLogP3.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[3-(3-bromophenyl)propanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 120544919
1-[[3-(4-aminophenyl)propanoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115445924
1-[[3-(3-bromophenyl)propanoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115449320
3-(4-bromophenyl)-N-[[1-(methylaminomethyl)cyclobutyl]methyl]propanamide
CID 115272142
4-[3-[(1-carbamoylcyclopentyl)methylamino]-3-oxopropyl]benzoic acid
CID 119185599
4-[[3-(3-bromophenyl)propanoylamino]methyl]oxane-4-carboxylic acid
CID 120543231
1-[[[2-(3-bromo-4-fluorophenyl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120543696
1-[(3-pyridin-2-ylpropanoylamino)methyl]cyclohexane-1-carboxylic acid
CID 115435618
1-[[4-(4-bromophenoxy)butanoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115449683
1-[[3-(2,3-difluorophenyl)propanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 120544257
1-[[[2-(4-fluorophenyl)acetyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 81362285
3-(4-fluorophenyl)-N-[[1-(hydroxymethyl)cyclohexyl]methyl]propanamide
CID 110631435

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-bromophenyl)propanoylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[3-(4-bromophenyl)propanoylamino]methyl]cyclohexane-1-carboxylic acid (CID 120545011) is 1-[[3-(4-bromophenyl)propanoylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[3-(4-bromophenyl)propanoylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[3-(4-bromophenyl)propanoylamino]methyl]cyclohexane-1-carboxylic acid is O=C(CCc1ccc(Br)cc1)NCC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[[3-(4-bromophenyl)propanoylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is OSIBOYKEIKLOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO3/c18-14-7-4-13(5-8-14)6-9-15(20)19-12-17(16(21)22)10-2-1-3-11-17/h4-5,7-8H,1-3,6,9-12H2,(H,19,20)(H,21,22).
What are the key properties of 1-[[3-(4-bromophenyl)propanoylamino]methyl]cyclohexane-1-carboxylic acid?
1-[[3-(4-bromophenyl)propanoylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 368.27 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-bromophenyl)propanoylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120545011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).