2-[4-[(4-bromophenyl)methylcarbamoylamino]phenyl]acetic acid

C16H15BrN2O3 — CID 108899454

IUPAC2-[4-[(4-bromophenyl)methylcarbamoylamino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(NC(=O)NCc2ccc(Br)cc2)cc1
InChIInChI=1S/C16H15BrN2O3/c17-13-5-1-12(2-6-13)10-18-16(22)19-14-7-3-11(4-8-14)9-15(20)21/h1-8H,9-10H2,(H,20,21)(H2,18,19,22)
InChIKeyJOHYWOBKZCATIF-UHFFFAOYSA-N
MW363.21 g/mol
LogP3.40
Rot. Bonds5

About 2-[4-[(4-bromophenyl)methylcarbamoylamino]phenyl]acetic acid

2-[4-[(4-bromophenyl)methylcarbamoylamino]phenyl]acetic acid (PubChem CID 108899454) has the molecular formula C16H15BrN2O3 and a molecular weight of 363.21 g/mol. Its IUPAC name is 2-[4-[(4-bromophenyl)methylcarbamoylamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-bromophenyl)methylcarbamoylamino]phenyl]acetic acid
PubChem CID108899454
Molecular FormulaC16H15BrN2O3
Molecular Weight363.21 g/mol
Exact Mass362.03
IUPAC Name2-[4-[(4-bromophenyl)methylcarbamoylamino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(NC(=O)NCc2ccc(Br)cc2)cc1
InChIInChI=1S/C16H15BrN2O3/c17-13-5-1-12(2-6-13)10-18-16(22)19-14-7-3-11(4-8-14)9-15(20)21/h1-8H,9-10H2,(H,20,21)(H2,18,19,22)
InChIKeyJOHYWOBKZCATIF-UHFFFAOYSA-N
XLogP3.40
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.21
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)urea
CID 60968991
1-[(4-bromophenyl)methyl]-3-(4-tert-butylphenyl)urea
CID 108884917
1-[(4-bromophenyl)methyl]-3-(4-propan-2-ylphenyl)urea
CID 108899366
2-[4-(phenylcarbamoylamino)phenyl]acetic acid
CID 564698
1-[(6-amino-3-pyridinyl)methyl]-3-(4-bromophenyl)urea
CID 134813904
3-[[(4-bromophenyl)carbamoylamino]methyl]benzoic acid
CID 61189827
2-[4-[2-(3-bromophenyl)ethylcarbamoylamino]phenyl]acetic acid
CID 108901676
lithium;2-(4-bromophenyl)acetic acid;carbanide
CID 161336819
2-[4-(2-methylpropylcarbamoylamino)phenyl]acetic acid
CID 61188287
1-[(4-bromophenyl)methyl]-3-(3,4-dimethoxyphenyl)urea
CID 108866298
2-[4-(1H-imidazol-2-ylmethylcarbamoylamino)phenyl]acetic acid
CID 64524531
2-[4-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)phenyl]acetic acid
CID 64523538

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-bromophenyl)methylcarbamoylamino]phenyl]acetic acid?
The IUPAC name of 2-[4-[(4-bromophenyl)methylcarbamoylamino]phenyl]acetic acid (CID 108899454) is 2-[4-[(4-bromophenyl)methylcarbamoylamino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(4-bromophenyl)methylcarbamoylamino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(4-bromophenyl)methylcarbamoylamino]phenyl]acetic acid is O=C(O)Cc1ccc(NC(=O)NCc2ccc(Br)cc2)cc1.
What is the InChIKey of 2-[4-[(4-bromophenyl)methylcarbamoylamino]phenyl]acetic acid?
The InChIKey is JOHYWOBKZCATIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O3/c17-13-5-1-12(2-6-13)10-18-16(22)19-14-7-3-11(4-8-14)9-15(20)21/h1-8H,9-10H2,(H,20,21)(H2,18,19,22).
What are the key properties of 2-[4-[(4-bromophenyl)methylcarbamoylamino]phenyl]acetic acid?
2-[4-[(4-bromophenyl)methylcarbamoylamino]phenyl]acetic acid has a molecular weight of 363.21 g/mol, XLogP of 3.40, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-bromophenyl)methylcarbamoylamino]phenyl]acetic acid is sourced from PubChem (CID 108899454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).