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

C20H25BrN2O3 — CID 175473757

IUPAC[4-(2-bromoethyl)-2-pyridinyl] N-tert-butyl-N-[(4-methoxyphenyl)methyl]carbamate
SMILESCOc1ccc(CN(C(=O)Oc2cc(CCBr)ccn2)C(C)(C)C)cc1
InChIInChI=1S/C20H25BrN2O3/c1-20(2,3)23(14-16-5-7-17(25-4)8-6-16)19(24)26-18-13-15(9-11-21)10-12-22-18/h5-8,10,12-13H,9,11,14H2,1-4H3
InChIKeyHOLPJZDTRULPGR-UHFFFAOYSA-N
MW421.34 g/mol
LogP4.83
Rot. Bonds6

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

[4-(2-bromoethyl)-2-pyridinyl] N-tert-butyl-N-[(4-methoxyphenyl)methyl]carbamate (PubChem CID 175473757) has the molecular formula C20H25BrN2O3 and a molecular weight of 421.34 g/mol. Its IUPAC name is [4-(2-bromoethyl)-2-pyridinyl] N-tert-butyl-N-[(4-methoxyphenyl)methyl]carbamate.

Molecular Properties

Compound Name[4-(2-bromoethyl)-2-pyridinyl] N-tert-butyl-N-[(4-methoxyphenyl)methyl]carbamate
PubChem CID175473757
Molecular FormulaC20H25BrN2O3
Molecular Weight421.34 g/mol
Exact Mass420.10
IUPAC Name[4-(2-bromoethyl)-2-pyridinyl] N-tert-butyl-N-[(4-methoxyphenyl)methyl]carbamate
SMILESCOc1ccc(CN(C(=O)Oc2cc(CCBr)ccn2)C(C)(C)C)cc1
InChIInChI=1S/C20H25BrN2O3/c1-20(2,3)23(14-16-5-7-17(25-4)8-6-16)19(24)26-18-13-15(9-11-21)10-12-22-18/h5-8,10,12-13H,9,11,14H2,1-4H3
InChIKeyHOLPJZDTRULPGR-UHFFFAOYSA-N
XLogP4.83
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.34
LogP ≤ 54.83
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

[4-(bromomethyl)-6-methyl-2-pyridinyl] N-tert-butyl-N-[(4-methoxyphenyl)methyl]carbamate
CID 175071081
[4-(2-bromoethyl)-2-pyridinyl] N-[(4-methoxyphenyl)methyl]carbamate
CID 151482557
[4-(bromomethyl)-2-pyridinyl]-[(4-methoxyphenyl)methyl]carbamic acid
CID 118294574
[4-(2-hydroxyethyl)-2-pyridinyl]-[(4-methoxyphenyl)methyl]carbamic acid
CID 118294550
4-(bromomethyl)-N-[(4-methoxyphenyl)methyl]-N-methylpyridin-2-amine
CID 139548865
[4-(hydroxymethyl)-2-pyridinyl] N-[(4-methoxyphenyl)methyl]carbamate
CID 140752895
2-bromo-N,N-bis[(4-methoxyphenyl)methyl]acetamide
CID 10904936
N-tert-butyl-4-methoxy-N-[(4-methylphenyl)methyl]benzamide
CID 35214292
methyl N-[(4-bromophenyl)methyl]-N-tert-butylcarbamate
CID 142744297
2-[chloro-[(4-methoxyphenyl)methyl]amino]pyridine-4-carboxylic acid
CID 87576937
3-(4-methoxyphenyl)-N-[(2-methoxy-4-pyridinyl)methyl]propanamide
CID 18167253
[4-(bromomethyl)-2-pyridinyl] N-methylcarbamate
CID 175074790

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromoethyl)-2-pyridinyl] N-tert-butyl-N-[(4-methoxyphenyl)methyl]carbamate?
The IUPAC name of [4-(2-bromoethyl)-2-pyridinyl] N-tert-butyl-N-[(4-methoxyphenyl)methyl]carbamate (CID 175473757) is [4-(2-bromoethyl)-2-pyridinyl] N-tert-butyl-N-[(4-methoxyphenyl)methyl]carbamate.
What is the SMILES notation for [4-(2-bromoethyl)-2-pyridinyl] N-tert-butyl-N-[(4-methoxyphenyl)methyl]carbamate?
The canonical SMILES for [4-(2-bromoethyl)-2-pyridinyl] N-tert-butyl-N-[(4-methoxyphenyl)methyl]carbamate is COc1ccc(CN(C(=O)Oc2cc(CCBr)ccn2)C(C)(C)C)cc1.
What is the InChIKey of [4-(2-bromoethyl)-2-pyridinyl] N-tert-butyl-N-[(4-methoxyphenyl)methyl]carbamate?
The InChIKey is HOLPJZDTRULPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2O3/c1-20(2,3)23(14-16-5-7-17(25-4)8-6-16)19(24)26-18-13-15(9-11-21)10-12-22-18/h5-8,10,12-13H,9,11,14H2,1-4H3.
What are the key properties of [4-(2-bromoethyl)-2-pyridinyl] N-tert-butyl-N-[(4-methoxyphenyl)methyl]carbamate?
[4-(2-bromoethyl)-2-pyridinyl] N-tert-butyl-N-[(4-methoxyphenyl)methyl]carbamate has a molecular weight of 421.34 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromoethyl)-2-pyridinyl] N-tert-butyl-N-[(4-methoxyphenyl)methyl]carbamate is sourced from PubChem (CID 175473757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).