5-[(3-bromo-2-methylphenyl)carbamoylamino]hexanoic acid

C14H19BrN2O3 — CID 107627437

IUPAC5-[(3-bromo-2-methylphenyl)carbamoylamino]hexanoic acid
SMILESCc1c(Br)cccc1NC(=O)NC(C)CCCC(=O)O
InChIInChI=1S/C14H19BrN2O3/c1-9(5-3-8-13(18)19)16-14(20)17-12-7-4-6-11(15)10(12)2/h4,6-7,9H,3,5,8H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyAGGDWUVDQAHKFG-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.52
Rot. Bonds6

About 5-[(3-bromo-2-methylphenyl)carbamoylamino]hexanoic acid

5-[(3-bromo-2-methylphenyl)carbamoylamino]hexanoic acid (PubChem CID 107627437) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 5-[(3-bromo-2-methylphenyl)carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name5-[(3-bromo-2-methylphenyl)carbamoylamino]hexanoic acid
PubChem CID107627437
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name5-[(3-bromo-2-methylphenyl)carbamoylamino]hexanoic acid
SMILESCc1c(Br)cccc1NC(=O)NC(C)CCCC(=O)O
InChIInChI=1S/C14H19BrN2O3/c1-9(5-3-8-13(18)19)16-14(20)17-12-7-4-6-11(15)10(12)2/h4,6-7,9H,3,5,8H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyAGGDWUVDQAHKFG-UHFFFAOYSA-N
XLogP3.52
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

5-[(2-aminophenyl)carbamoylamino]hexanoic acid
CID 82848077
5-[(2-bromo-4-fluorophenyl)carbamoylamino]hexanoic acid
CID 82845882
4-[(3-bromo-2-methylphenyl)carbamoyl-propan-2-ylamino]butanoic acid
CID 107627216
5-[[2-(methoxymethyl)phenyl]carbamoylamino]hexanoic acid
CID 82847223
5-[(4-bromophenyl)carbamoylamino]hexanoic acid
CID 82846118
5-[(2,6-dichlorophenyl)carbamoylamino]hexanoic acid
CID 82848270
6-amino-N-(3-bromo-2-methylphenyl)-2-methylheptanamide
CID 107625137
3-(hexan-2-ylcarbamoylamino)-2-methylbenzoic acid
CID 62947766
2-[(3-bromo-2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 107627451
2-[(3-bromo-2-methylphenyl)carbamoylamino]-4-methoxybutanoic acid
CID 107627351
2-[(3-bromo-2-methylphenyl)carbamoyl-propan-2-ylamino]acetic acid
CID 107627218
5-[(5-fluoro-2-methylphenyl)carbamoylamino]hexanoic acid
CID 82844997

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-2-methylphenyl)carbamoylamino]hexanoic acid?
The IUPAC name of 5-[(3-bromo-2-methylphenyl)carbamoylamino]hexanoic acid (CID 107627437) is 5-[(3-bromo-2-methylphenyl)carbamoylamino]hexanoic acid.
What is the SMILES notation for 5-[(3-bromo-2-methylphenyl)carbamoylamino]hexanoic acid?
The canonical SMILES for 5-[(3-bromo-2-methylphenyl)carbamoylamino]hexanoic acid is Cc1c(Br)cccc1NC(=O)NC(C)CCCC(=O)O.
What is the InChIKey of 5-[(3-bromo-2-methylphenyl)carbamoylamino]hexanoic acid?
The InChIKey is AGGDWUVDQAHKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-9(5-3-8-13(18)19)16-14(20)17-12-7-4-6-11(15)10(12)2/h4,6-7,9H,3,5,8H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 5-[(3-bromo-2-methylphenyl)carbamoylamino]hexanoic acid?
5-[(3-bromo-2-methylphenyl)carbamoylamino]hexanoic acid has a molecular weight of 343.22 g/mol, XLogP of 3.52, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-2-methylphenyl)carbamoylamino]hexanoic acid is sourced from PubChem (CID 107627437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).