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

C17H22BrNO3 — CID 120544919

IUPAC1-[[3-(3-bromophenyl)propanoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(CCc1cccc(Br)c1)NCC1(C(=O)O)CCCCC1
InChIInChI=1S/C17H22BrNO3/c18-14-6-4-5-13(11-14)7-8-15(20)19-12-17(16(21)22)9-2-1-3-10-17/h4-6,11H,1-3,7-10,12H2,(H,19,20)(H,21,22)
InChIKeyKKDYUDOXBZBIAI-UHFFFAOYSA-N
MW368.27 g/mol
LogP3.53
Rot. Bonds6

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

1-[[3-(3-bromophenyl)propanoylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 120544919) has the molecular formula C17H22BrNO3 and a molecular weight of 368.27 g/mol. Its IUPAC name is 1-[[3-(3-bromophenyl)propanoylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(3-bromophenyl)propanoylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID120544919
Molecular FormulaC17H22BrNO3
Molecular Weight368.27 g/mol
Exact Mass367.08
IUPAC Name1-[[3-(3-bromophenyl)propanoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(CCc1cccc(Br)c1)NCC1(C(=O)O)CCCCC1
InChIInChI=1S/C17H22BrNO3/c18-14-6-4-5-13(11-14)7-8-15(20)19-12-17(16(21)22)9-2-1-3-10-17/h4-6,11H,1-3,7-10,12H2,(H,19,20)(H,21,22)
InChIKeyKKDYUDOXBZBIAI-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]cyclopropane-1-carboxylic acid
CID 115449320
4-[[3-(3-bromophenyl)propanoylamino]methyl]oxane-4-carboxylic acid
CID 120543231
1-[[3-(4-bromophenyl)propanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 120545011
3-(3-bromophenyl)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]propanamide
CID 80717586
N-[[1-(aminomethyl)cyclopropyl]methyl]-3-(3-bromophenyl)propanamide
CID 115271382
1-[[2-(3-bromophenyl)ethylamino]methyl]cyclobutane-1-carboxylic acid
CID 115246618
3-(3-bromophenyl)-N-[(4-hydroxyoxan-4-yl)methyl]propanamide
CID 79038684
1-[3-(3-bromophenyl)propanoylamino]cyclopropane-1-carboxylic acid
CID 65450964
3-(3-bromophenyl)-N-[(3-hydroxythiolan-3-yl)methyl]propanamide
CID 111597105
3-(3-bromophenyl)-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]propanamide
CID 120891255
3-[3-(3-bromophenyl)propanoylamino]propanoic acid
CID 43240494
1-[[3-(2,3-difluorophenyl)propanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 120544257

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-bromophenyl)propanoylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[3-(3-bromophenyl)propanoylamino]methyl]cyclohexane-1-carboxylic acid (CID 120544919) is 1-[[3-(3-bromophenyl)propanoylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[3-(3-bromophenyl)propanoylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[3-(3-bromophenyl)propanoylamino]methyl]cyclohexane-1-carboxylic acid is O=C(CCc1cccc(Br)c1)NCC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[[3-(3-bromophenyl)propanoylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is KKDYUDOXBZBIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO3/c18-14-6-4-5-13(11-14)7-8-15(20)19-12-17(16(21)22)9-2-1-3-10-17/h4-6,11H,1-3,7-10,12H2,(H,19,20)(H,21,22).
What are the key properties of 1-[[3-(3-bromophenyl)propanoylamino]methyl]cyclohexane-1-carboxylic acid?
1-[[3-(3-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-(3-bromophenyl)propanoylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120544919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).