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

C16H17BrN2O3 — CID 151482557

IUPAC[4-(2-bromoethyl)-2-pyridinyl] N-[(4-methoxyphenyl)methyl]carbamate
SMILESCOc1ccc(CNC(=O)Oc2cc(CCBr)ccn2)cc1
InChIInChI=1S/C16H17BrN2O3/c1-21-14-4-2-13(3-5-14)11-19-16(20)22-15-10-12(6-8-17)7-9-18-15/h2-5,7,9-10H,6,8,11H2,1H3,(H,19,20)
InChIKeyPMTYLRFFPWGRSB-UHFFFAOYSA-N
MW365.23 g/mol
LogP3.32
Rot. Bonds6

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

[4-(2-bromoethyl)-2-pyridinyl] N-[(4-methoxyphenyl)methyl]carbamate (PubChem CID 151482557) has the molecular formula C16H17BrN2O3 and a molecular weight of 365.23 g/mol. Its IUPAC name is [4-(2-bromoethyl)-2-pyridinyl] N-[(4-methoxyphenyl)methyl]carbamate.

Molecular Properties

Compound Name[4-(2-bromoethyl)-2-pyridinyl] N-[(4-methoxyphenyl)methyl]carbamate
PubChem CID151482557
Molecular FormulaC16H17BrN2O3
Molecular Weight365.23 g/mol
Exact Mass364.04
IUPAC Name[4-(2-bromoethyl)-2-pyridinyl] N-[(4-methoxyphenyl)methyl]carbamate
SMILESCOc1ccc(CNC(=O)Oc2cc(CCBr)ccn2)cc1
InChIInChI=1S/C16H17BrN2O3/c1-21-14-4-2-13(3-5-14)11-19-16(20)22-15-10-12(6-8-17)7-9-18-15/h2-5,7,9-10H,6,8,11H2,1H3,(H,19,20)
InChIKeyPMTYLRFFPWGRSB-UHFFFAOYSA-N
XLogP3.32
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.23
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(hydroxymethyl)-2-pyridinyl] N-[(4-methoxyphenyl)methyl]carbamate
CID 140752895
[4-(2-bromoethyl)-2-pyridinyl] N-tert-butyl-N-[(4-methoxyphenyl)methyl]carbamate
CID 175473757
[5-fluoro-4-(hydroxymethyl)-2-pyridinyl] N-[(4-methoxyphenyl)methyl]carbamate
CID 135154247
3-(4-methoxyphenyl)-N-[(2-methoxy-4-pyridinyl)methyl]propanamide
CID 18167253
2-(4-methoxyphenoxy)-N-[(2-methoxy-4-pyridinyl)methyl]acetamide
CID 47019682
N-[(4-methoxyphenyl)methyl]-4-methylpyridine-2-carboxamide
CID 110851612
[4-(bromomethyl)-2-pyridinyl] N-methylcarbamate
CID 175074790
(E)-N-[(4-methoxyphenyl)methyl]-2-methylbut-2-enamide
CID 134086963
[4-(bromomethyl)-2-pyridinyl]-[(4-methoxyphenyl)methyl]carbamic acid
CID 118294574
N-[(2-methoxy-4-pyridinyl)methyl]-2-naphthalen-2-yloxyacetamide
CID 18167335
2-(4-formylphenoxy)-N-[(2-methoxy-4-pyridinyl)methyl]acetamide
CID 78878322
2-(4-methoxyphenyl)-N-[(2-methoxy-4-pyridinyl)methyl]ethanamine
CID 65445404

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromoethyl)-2-pyridinyl] N-[(4-methoxyphenyl)methyl]carbamate?
The IUPAC name of [4-(2-bromoethyl)-2-pyridinyl] N-[(4-methoxyphenyl)methyl]carbamate (CID 151482557) is [4-(2-bromoethyl)-2-pyridinyl] N-[(4-methoxyphenyl)methyl]carbamate.
What is the SMILES notation for [4-(2-bromoethyl)-2-pyridinyl] N-[(4-methoxyphenyl)methyl]carbamate?
The canonical SMILES for [4-(2-bromoethyl)-2-pyridinyl] N-[(4-methoxyphenyl)methyl]carbamate is COc1ccc(CNC(=O)Oc2cc(CCBr)ccn2)cc1.
What is the InChIKey of [4-(2-bromoethyl)-2-pyridinyl] N-[(4-methoxyphenyl)methyl]carbamate?
The InChIKey is PMTYLRFFPWGRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O3/c1-21-14-4-2-13(3-5-14)11-19-16(20)22-15-10-12(6-8-17)7-9-18-15/h2-5,7,9-10H,6,8,11H2,1H3,(H,19,20).
What are the key properties of [4-(2-bromoethyl)-2-pyridinyl] N-[(4-methoxyphenyl)methyl]carbamate?
[4-(2-bromoethyl)-2-pyridinyl] N-[(4-methoxyphenyl)methyl]carbamate has a molecular weight of 365.23 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromoethyl)-2-pyridinyl] N-[(4-methoxyphenyl)methyl]carbamate is sourced from PubChem (CID 151482557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).