[6-[(3-bromo-2-methylphenyl)carbamoyl]-3-pyridinyl]methyl-methylcarbamic acid

C16H16BrN3O3 — CID 174187051

IUPAC[6-[(3-bromo-2-methylphenyl)carbamoyl]-3-pyridinyl]methyl-methylcarbamic acid
SMILESCc1c(Br)cccc1NC(=O)c1ccc(CN(C)C(=O)O)cn1
InChIInChI=1S/C16H16BrN3O3/c1-10-12(17)4-3-5-13(10)19-15(21)14-7-6-11(8-18-14)9-20(2)16(22)23/h3-8H,9H2,1-2H3,(H,19,21)(H,22,23)
InChIKeyNJWYYKYWEOGNJF-UHFFFAOYSA-N
MW378.23 g/mol
LogP3.51
Rot. Bonds4

About [6-[(3-bromo-2-methylphenyl)carbamoyl]-3-pyridinyl]methyl-methylcarbamic acid

[6-[(3-bromo-2-methylphenyl)carbamoyl]-3-pyridinyl]methyl-methylcarbamic acid (PubChem CID 174187051) has the molecular formula C16H16BrN3O3 and a molecular weight of 378.23 g/mol. Its IUPAC name is [6-[(3-bromo-2-methylphenyl)carbamoyl]-3-pyridinyl]methyl-methylcarbamic acid.

Molecular Properties

Compound Name[6-[(3-bromo-2-methylphenyl)carbamoyl]-3-pyridinyl]methyl-methylcarbamic acid
PubChem CID174187051
Molecular FormulaC16H16BrN3O3
Molecular Weight378.23 g/mol
Exact Mass377.04
IUPAC Name[6-[(3-bromo-2-methylphenyl)carbamoyl]-3-pyridinyl]methyl-methylcarbamic acid
SMILESCc1c(Br)cccc1NC(=O)c1ccc(CN(C)C(=O)O)cn1
InChIInChI=1S/C16H16BrN3O3/c1-10-12(17)4-3-5-13(10)19-15(21)14-7-6-11(8-18-14)9-20(2)16(22)23/h3-8H,9H2,1-2H3,(H,19,21)(H,22,23)
InChIKeyNJWYYKYWEOGNJF-UHFFFAOYSA-N
XLogP3.51
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.23
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(3-bromo-2-methylphenyl)carbamoyl]pyridine-2-carboxylic acid
CID 103644305
N-(3-bromo-2-methylphenyl)-6-methylpyridine-2-carboxamide
CID 113230237
N-(3-bromo-2-methylphenyl)-5-[(Z)-N'-hydroxycarbamimidoyl]pyridine-2-carboxamide
CID 107637319
2-[(3-bromo-2-methylphenyl)carbamoyl-methylamino]acetic acid
CID 107627390
N-(3-bromo-2-methylphenyl)-6-(methylamino)pyridine-2-carboxamide
CID 107630995
5-[[bis(2-hydroxyethyl)amino]methyl]-N-[3-[3-[2-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide
CID 159099277
6-amino-N-(3-bromo-2-methylphenyl)pyridine-3-carboxamide
CID 107630962
N-benzyl-5-(2-bromoanilino)-N-methylpyrazine-2-carboxamide
CID 109281131
5-[benzyl(ethyl)amino]-N-(2-methylphenyl)pyridine-2-carboxamide
CID 109190820
5-[(2-hydroxyethylamino)methyl]-N-[3-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide;hydrochloride
CID 139537263
N-(3-bromo-2-methylphenyl)-3,5-dichlorobenzamide
CID 107640531
N-benzyl-5-(2,3-dimethylanilino)-N-methylpyridine-2-carboxamide
CID 109189147

Frequently Asked Questions

What is the IUPAC name of [6-[(3-bromo-2-methylphenyl)carbamoyl]-3-pyridinyl]methyl-methylcarbamic acid?
The IUPAC name of [6-[(3-bromo-2-methylphenyl)carbamoyl]-3-pyridinyl]methyl-methylcarbamic acid (CID 174187051) is [6-[(3-bromo-2-methylphenyl)carbamoyl]-3-pyridinyl]methyl-methylcarbamic acid.
What is the SMILES notation for [6-[(3-bromo-2-methylphenyl)carbamoyl]-3-pyridinyl]methyl-methylcarbamic acid?
The canonical SMILES for [6-[(3-bromo-2-methylphenyl)carbamoyl]-3-pyridinyl]methyl-methylcarbamic acid is Cc1c(Br)cccc1NC(=O)c1ccc(CN(C)C(=O)O)cn1.
What is the InChIKey of [6-[(3-bromo-2-methylphenyl)carbamoyl]-3-pyridinyl]methyl-methylcarbamic acid?
The InChIKey is NJWYYKYWEOGNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O3/c1-10-12(17)4-3-5-13(10)19-15(21)14-7-6-11(8-18-14)9-20(2)16(22)23/h3-8H,9H2,1-2H3,(H,19,21)(H,22,23).
What are the key properties of [6-[(3-bromo-2-methylphenyl)carbamoyl]-3-pyridinyl]methyl-methylcarbamic acid?
[6-[(3-bromo-2-methylphenyl)carbamoyl]-3-pyridinyl]methyl-methylcarbamic acid has a molecular weight of 378.23 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(3-bromo-2-methylphenyl)carbamoyl]-3-pyridinyl]methyl-methylcarbamic acid is sourced from PubChem (CID 174187051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).