[4-(bromomethyl)-5-methyl-2-pyridinyl]-[(4-methoxyphenyl)methyl]carbamic acid

C16H17BrN2O3 — CID 135153897

IUPAC[4-(bromomethyl)-5-methyl-2-pyridinyl]-[(4-methoxyphenyl)methyl]carbamic acid
SMILESCOc1ccc(CN(C(=O)O)c2cc(CBr)c(C)cn2)cc1
InChIInChI=1S/C16H17BrN2O3/c1-11-9-18-15(7-13(11)8-17)19(16(20)21)10-12-3-5-14(22-2)6-4-12/h3-7,9H,8,10H2,1-2H3,(H,20,21)
InChIKeyHJAUIVFQEWBBGO-UHFFFAOYSA-N
MW365.23 g/mol
LogP3.98
Rot. Bonds5

About [4-(bromomethyl)-5-methyl-2-pyridinyl]-[(4-methoxyphenyl)methyl]carbamic acid

[4-(bromomethyl)-5-methyl-2-pyridinyl]-[(4-methoxyphenyl)methyl]carbamic acid (PubChem CID 135153897) has the molecular formula C16H17BrN2O3 and a molecular weight of 365.23 g/mol. Its IUPAC name is [4-(bromomethyl)-5-methyl-2-pyridinyl]-[(4-methoxyphenyl)methyl]carbamic acid.

Molecular Properties

Compound Name[4-(bromomethyl)-5-methyl-2-pyridinyl]-[(4-methoxyphenyl)methyl]carbamic acid
PubChem CID135153897
Molecular FormulaC16H17BrN2O3
Molecular Weight365.23 g/mol
Exact Mass364.04
IUPAC Name[4-(bromomethyl)-5-methyl-2-pyridinyl]-[(4-methoxyphenyl)methyl]carbamic acid
SMILESCOc1ccc(CN(C(=O)O)c2cc(CBr)c(C)cn2)cc1
InChIInChI=1S/C16H17BrN2O3/c1-11-9-18-15(7-13(11)8-17)19(16(20)21)10-12-3-5-14(22-2)6-4-12/h3-7,9H,8,10H2,1-2H3,(H,20,21)
InChIKeyHJAUIVFQEWBBGO-UHFFFAOYSA-N
XLogP3.98
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.23
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[4-(bromomethyl)-2-pyridinyl]-[(4-methoxyphenyl)methyl]carbamic acid
CID 118294574
[4-(2-hydroxyethyl)-2-pyridinyl]-[(4-methoxyphenyl)methyl]carbamic acid
CID 118294550
(2-bromo-5-chloro-3-pyridinyl)-[(4-methoxyphenyl)methyl]carbamic acid
CID 143610345
2-bromo-N,N-bis[(4-methoxyphenyl)methyl]acetamide
CID 10904936
tert-butyl N-[4-(bromomethyl)-6-methyl-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate
CID 135169140
4-(bromomethyl)-N-[(4-methoxyphenyl)methyl]-N-methylpyridin-2-amine
CID 139548865
(4-bromo-1,3-thiazol-2-yl)-[(4-methoxyphenyl)methyl]carbamic acid
CID 146190066
2-[(4-methoxyphenyl)methyl]-4,5-dimethylpyridine
CID 11172203
4-(bromomethyl)-N-[(4-methoxyphenyl)methyl]-N,3-dimethylaniline
CID 107081032
2-[chloro-[(4-methoxyphenyl)methyl]amino]pyridine-4-carboxylic acid
CID 87576937
4-[(4-methoxyphenyl)methyl-methylamino]-6-methylpyridine-3-carboxylic acid
CID 81229074
(2S,3R)-1-[tert-butyl(dimethyl)silyl]-3-[[5-fluoro-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid
CID 142386712

Frequently Asked Questions

What is the IUPAC name of [4-(bromomethyl)-5-methyl-2-pyridinyl]-[(4-methoxyphenyl)methyl]carbamic acid?
The IUPAC name of [4-(bromomethyl)-5-methyl-2-pyridinyl]-[(4-methoxyphenyl)methyl]carbamic acid (CID 135153897) is [4-(bromomethyl)-5-methyl-2-pyridinyl]-[(4-methoxyphenyl)methyl]carbamic acid.
What is the SMILES notation for [4-(bromomethyl)-5-methyl-2-pyridinyl]-[(4-methoxyphenyl)methyl]carbamic acid?
The canonical SMILES for [4-(bromomethyl)-5-methyl-2-pyridinyl]-[(4-methoxyphenyl)methyl]carbamic acid is COc1ccc(CN(C(=O)O)c2cc(CBr)c(C)cn2)cc1.
What is the InChIKey of [4-(bromomethyl)-5-methyl-2-pyridinyl]-[(4-methoxyphenyl)methyl]carbamic acid?
The InChIKey is HJAUIVFQEWBBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O3/c1-11-9-18-15(7-13(11)8-17)19(16(20)21)10-12-3-5-14(22-2)6-4-12/h3-7,9H,8,10H2,1-2H3,(H,20,21).
What are the key properties of [4-(bromomethyl)-5-methyl-2-pyridinyl]-[(4-methoxyphenyl)methyl]carbamic acid?
[4-(bromomethyl)-5-methyl-2-pyridinyl]-[(4-methoxyphenyl)methyl]carbamic acid has a molecular weight of 365.23 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(bromomethyl)-5-methyl-2-pyridinyl]-[(4-methoxyphenyl)methyl]carbamic acid is sourced from PubChem (CID 135153897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).