tert-butyl N-[4-(bromomethyl)-6-methyl-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate

C20H25BrN2O3 — CID 135169140

IUPACtert-butyl N-[4-(bromomethyl)-6-methyl-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate
SMILESCOc1ccc(CN(C(=O)OC(C)(C)C)c2cc(CBr)cc(C)n2)cc1
InChIInChI=1S/C20H25BrN2O3/c1-14-10-16(12-21)11-18(22-14)23(19(24)26-20(2,3)4)13-15-6-8-17(25-5)9-7-15/h6-11H,12-13H2,1-5H3
InChIKeyAWKVHHSOASWAGH-UHFFFAOYSA-N
MW421.34 g/mol
LogP5.24
Rot. Bonds5

About tert-butyl N-[4-(bromomethyl)-6-methyl-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate

tert-butyl N-[4-(bromomethyl)-6-methyl-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate (PubChem CID 135169140) has the molecular formula C20H25BrN2O3 and a molecular weight of 421.34 g/mol. Its IUPAC name is tert-butyl N-[4-(bromomethyl)-6-methyl-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(bromomethyl)-6-methyl-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate
PubChem CID135169140
Molecular FormulaC20H25BrN2O3
Molecular Weight421.34 g/mol
Exact Mass420.10
IUPAC Nametert-butyl N-[4-(bromomethyl)-6-methyl-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate
SMILESCOc1ccc(CN(C(=O)OC(C)(C)C)c2cc(CBr)cc(C)n2)cc1
InChIInChI=1S/C20H25BrN2O3/c1-14-10-16(12-21)11-18(22-14)23(19(24)26-20(2,3)4)13-15-6-8-17(25-5)9-7-15/h6-11H,12-13H2,1-5H3
InChIKeyAWKVHHSOASWAGH-UHFFFAOYSA-N
XLogP5.24
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.34
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methylpyridine-4-carboxylate
CID 135153900
(2S,3R)-1-[tert-butyl(dimethyl)silyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methyl-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid
CID 142386673
[4-(bromomethyl)-6-methyl-2-pyridinyl] N-tert-butyl-N-[(4-methoxyphenyl)methyl]carbamate
CID 175071081
(2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methyl-4-pyridinyl]methyl-(2-phenylethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 139392291
[4-(bromomethyl)-2-pyridinyl]-[(4-methoxyphenyl)methyl]carbamic acid
CID 118294574
(2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methyl-4-pyridinyl]methyl]-4-oxo-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidine-2-carboxylic acid
CID 139402879
tert-butyl N-(5-formyl-3-methoxy-2-pyridinyl)-N-[(4-methoxyphenyl)methyl]carbamate
CID 58259284
tert-butyl N-[(3,4-dimethoxyphenyl)methyl]-N-(4-methyl-2-pyridinyl)carbamate
CID 53414297
tert-butyl N-[3-bromo-4-chloro-5-[methoxycarbonyl-[(4-methoxyphenyl)methyl]amino]phenyl]-N-[(4-methoxyphenyl)methyl]carbamate
CID 86708464
tert-butyl N-benzyl-N-(2,5-dimethoxyphenyl)carbamate
CID 10472618
1-[6-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridazin-3-yl]-5-methylpyrazole-4-carboxylic acid
CID 123482889
tert-butyl N-[4-[[(2S)-2-cyano-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate
CID 118300612

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(bromomethyl)-6-methyl-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[4-(bromomethyl)-6-methyl-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate (CID 135169140) is tert-butyl N-[4-(bromomethyl)-6-methyl-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(bromomethyl)-6-methyl-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(bromomethyl)-6-methyl-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate is COc1ccc(CN(C(=O)OC(C)(C)C)c2cc(CBr)cc(C)n2)cc1.
What is the InChIKey of tert-butyl N-[4-(bromomethyl)-6-methyl-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate?
The InChIKey is AWKVHHSOASWAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2O3/c1-14-10-16(12-21)11-18(22-14)23(19(24)26-20(2,3)4)13-15-6-8-17(25-5)9-7-15/h6-11H,12-13H2,1-5H3.
What are the key properties of tert-butyl N-[4-(bromomethyl)-6-methyl-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate?
tert-butyl N-[4-(bromomethyl)-6-methyl-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate has a molecular weight of 421.34 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(bromomethyl)-6-methyl-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate is sourced from PubChem (CID 135169140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).