benzyl N-[2-(2-azido-4-carbonochloridoylphenyl)ethyl]carbamate

C17H15ClN4O3 — CID 57177360

IUPACbenzyl N-[2-(2-azido-4-carbonochloridoylphenyl)ethyl]carbamate
SMILES[N-]=[N+]=Nc1cc(C(=O)Cl)ccc1CCNC(=O)OCc1ccccc1
InChIInChI=1S/C17H15ClN4O3/c18-16(23)14-7-6-13(15(10-14)21-22-19)8-9-20-17(24)25-11-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,20,24)
InChIKeyKZCKMVLTENLMIE-UHFFFAOYSA-N
MW358.79 g/mol
LogP4.48
Rot. Bonds7

About benzyl N-[2-(2-azido-4-carbonochloridoylphenyl)ethyl]carbamate

benzyl N-[2-(2-azido-4-carbonochloridoylphenyl)ethyl]carbamate (PubChem CID 57177360) has the molecular formula C17H15ClN4O3 and a molecular weight of 358.79 g/mol. Its IUPAC name is benzyl N-[2-(2-azido-4-carbonochloridoylphenyl)ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-(2-azido-4-carbonochloridoylphenyl)ethyl]carbamate
PubChem CID57177360
Molecular FormulaC17H15ClN4O3
Molecular Weight358.79 g/mol
Exact Mass358.08
IUPAC Namebenzyl N-[2-(2-azido-4-carbonochloridoylphenyl)ethyl]carbamate
SMILES[N-]=[N+]=Nc1cc(C(=O)Cl)ccc1CCNC(=O)OCc1ccccc1
InChIInChI=1S/C17H15ClN4O3/c18-16(23)14-7-6-13(15(10-14)21-22-19)8-9-20-17(24)25-11-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,20,24)
InChIKeyKZCKMVLTENLMIE-UHFFFAOYSA-N
XLogP4.48
TPSA104.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.79
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

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CID 175662966
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benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
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benzyl N-(2-benzamidoethyl)carbamate
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methyl 4-[2-(phenylmethoxycarbonylamino)ethoxymethyl]benzoate
CID 18928600
benzyl N-[2-(2-iodo-4,5-dimethoxyphenyl)ethyl]carbamate
CID 56697981
benzyl N-[2-[2-(3-aminophenyl)phenyl]ethyl]carbamate
CID 170456529
benzyl N-(3-amino-4-methylphenyl)carbamate;benzyl N-(3-azido-4-methylphenyl)carbamate
CID 160555600
benzyl N-[2-(4-ethylphenyl)ethyl]carbamate
CID 90974027
benzyl N-[2-(4-ethynylphenyl)ethyl]carbamate
CID 138986465

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-(2-azido-4-carbonochloridoylphenyl)ethyl]carbamate?
The IUPAC name of benzyl N-[2-(2-azido-4-carbonochloridoylphenyl)ethyl]carbamate (CID 57177360) is benzyl N-[2-(2-azido-4-carbonochloridoylphenyl)ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-(2-azido-4-carbonochloridoylphenyl)ethyl]carbamate?
The canonical SMILES for benzyl N-[2-(2-azido-4-carbonochloridoylphenyl)ethyl]carbamate is [N-]=[N+]=Nc1cc(C(=O)Cl)ccc1CCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-(2-azido-4-carbonochloridoylphenyl)ethyl]carbamate?
The InChIKey is KZCKMVLTENLMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O3/c18-16(23)14-7-6-13(15(10-14)21-22-19)8-9-20-17(24)25-11-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,20,24).
What are the key properties of benzyl N-[2-(2-azido-4-carbonochloridoylphenyl)ethyl]carbamate?
benzyl N-[2-(2-azido-4-carbonochloridoylphenyl)ethyl]carbamate has a molecular weight of 358.79 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-(2-azido-4-carbonochloridoylphenyl)ethyl]carbamate is sourced from PubChem (CID 57177360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).