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

C20H25BrN2O3 — CID 175071081

IUPAC[4-(bromomethyl)-6-methyl-2-pyridinyl] N-tert-butyl-N-[(4-methoxyphenyl)methyl]carbamate
SMILESCOc1ccc(CN(C(=O)Oc2cc(CBr)cc(C)n2)C(C)(C)C)cc1
InChIInChI=1S/C20H25BrN2O3/c1-14-10-16(12-21)11-18(22-14)26-19(24)23(20(2,3)4)13-15-6-8-17(25-5)9-7-15/h6-11H,12-13H2,1-5H3
InChIKeyVBIMEYWBNLFJIU-UHFFFAOYSA-N
MW421.34 g/mol
LogP5.09
Rot. Bonds5

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

[4-(bromomethyl)-6-methyl-2-pyridinyl] N-tert-butyl-N-[(4-methoxyphenyl)methyl]carbamate (PubChem CID 175071081) has the molecular formula C20H25BrN2O3 and a molecular weight of 421.34 g/mol. Its IUPAC name is [4-(bromomethyl)-6-methyl-2-pyridinyl] N-tert-butyl-N-[(4-methoxyphenyl)methyl]carbamate.

Molecular Properties

Compound Name[4-(bromomethyl)-6-methyl-2-pyridinyl] N-tert-butyl-N-[(4-methoxyphenyl)methyl]carbamate
PubChem CID175071081
Molecular FormulaC20H25BrN2O3
Molecular Weight421.34 g/mol
Exact Mass420.10
IUPAC Name[4-(bromomethyl)-6-methyl-2-pyridinyl] N-tert-butyl-N-[(4-methoxyphenyl)methyl]carbamate
SMILESCOc1ccc(CN(C(=O)Oc2cc(CBr)cc(C)n2)C(C)(C)C)cc1
InChIInChI=1S/C20H25BrN2O3/c1-14-10-16(12-21)11-18(22-14)26-19(24)23(20(2,3)4)13-15-6-8-17(25-5)9-7-15/h6-11H,12-13H2,1-5H3
InChIKeyVBIMEYWBNLFJIU-UHFFFAOYSA-N
XLogP5.09
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 ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(2-bromoethyl)-2-pyridinyl] N-tert-butyl-N-[(4-methoxyphenyl)methyl]carbamate
CID 175473757
tert-butyl N-[4-(bromomethyl)-6-methyl-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate
CID 135169140
N-tert-butyl-4-methoxy-N-[(4-methylphenyl)methyl]benzamide
CID 35214292
methyl N-[(4-bromophenyl)methyl]-N-tert-butylcarbamate
CID 142744297
[4-(bromomethyl)-2-pyridinyl]-[(4-methoxyphenyl)methyl]carbamic acid
CID 118294574
2-bromo-N,N-bis[(4-methoxyphenyl)methyl]acetamide
CID 10904936
methyl 2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methylpyridine-4-carboxylate
CID 135153900
[4-(bromomethyl)-2-methoxyphenyl] 2,2-dimethylpropanoate
CID 142704760
[4-(bromomethyl)-5-methyl-2-pyridinyl]-[(4-methoxyphenyl)methyl]carbamic acid
CID 135153897
4-[(4-methoxyphenyl)methyl-methylamino]-6-methylpyridine-3-carboxylic acid
CID 81229074
N-[2-[acetyl(tert-butyl)amino]ethyl]-2-(4-methoxyphenyl)acetamide
CID 113056584
[3-[bis[(4-methoxyphenyl)methyl]carbamoyloxy]-5-(dimethylamino)phenyl] N,N-bis[(4-methoxyphenyl)methyl]carbamate
CID 164739459

Frequently Asked Questions

What is the IUPAC name of [4-(bromomethyl)-6-methyl-2-pyridinyl] N-tert-butyl-N-[(4-methoxyphenyl)methyl]carbamate?
The IUPAC name of [4-(bromomethyl)-6-methyl-2-pyridinyl] N-tert-butyl-N-[(4-methoxyphenyl)methyl]carbamate (CID 175071081) is [4-(bromomethyl)-6-methyl-2-pyridinyl] N-tert-butyl-N-[(4-methoxyphenyl)methyl]carbamate.
What is the SMILES notation for [4-(bromomethyl)-6-methyl-2-pyridinyl] N-tert-butyl-N-[(4-methoxyphenyl)methyl]carbamate?
The canonical SMILES for [4-(bromomethyl)-6-methyl-2-pyridinyl] N-tert-butyl-N-[(4-methoxyphenyl)methyl]carbamate is COc1ccc(CN(C(=O)Oc2cc(CBr)cc(C)n2)C(C)(C)C)cc1.
What is the InChIKey of [4-(bromomethyl)-6-methyl-2-pyridinyl] N-tert-butyl-N-[(4-methoxyphenyl)methyl]carbamate?
The InChIKey is VBIMEYWBNLFJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2O3/c1-14-10-16(12-21)11-18(22-14)26-19(24)23(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 [4-(bromomethyl)-6-methyl-2-pyridinyl] N-tert-butyl-N-[(4-methoxyphenyl)methyl]carbamate?
[4-(bromomethyl)-6-methyl-2-pyridinyl] N-tert-butyl-N-[(4-methoxyphenyl)methyl]carbamate has a molecular weight of 421.34 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(bromomethyl)-6-methyl-2-pyridinyl] N-tert-butyl-N-[(4-methoxyphenyl)methyl]carbamate is sourced from PubChem (CID 175071081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).