2-azidoethyl N-[3-(2-azidoethoxycarbonylamino)-4-methylphenyl]carbamate

C13H16N8O4 — CID 90222016

IUPAC2-azidoethyl N-[3-(2-azidoethoxycarbonylamino)-4-methylphenyl]carbamate
SMILESCc1ccc(NC(=O)OCCN=[N+]=[N-])cc1NC(=O)OCCN=[N+]=[N-]
InChIInChI=1S/C13H16N8O4/c1-9-2-3-10(18-12(22)24-6-4-16-20-14)8-11(9)19-13(23)25-7-5-17-21-15/h2-3,8H,4-7H2,1H3,(H,18,22)(H,19,23)
InChIKeyIQQRUMRMSGJHFC-UHFFFAOYSA-N
MW348.32 g/mol
LogP3.71
Rot. Bonds8

About 2-azidoethyl N-[3-(2-azidoethoxycarbonylamino)-4-methylphenyl]carbamate

2-azidoethyl N-[3-(2-azidoethoxycarbonylamino)-4-methylphenyl]carbamate (PubChem CID 90222016) has the molecular formula C13H16N8O4 and a molecular weight of 348.32 g/mol. Its IUPAC name is 2-azidoethyl N-[3-(2-azidoethoxycarbonylamino)-4-methylphenyl]carbamate.

Molecular Properties

Compound Name2-azidoethyl N-[3-(2-azidoethoxycarbonylamino)-4-methylphenyl]carbamate
PubChem CID90222016
Molecular FormulaC13H16N8O4
Molecular Weight348.32 g/mol
Exact Mass348.13
IUPAC Name2-azidoethyl N-[3-(2-azidoethoxycarbonylamino)-4-methylphenyl]carbamate
SMILESCc1ccc(NC(=O)OCCN=[N+]=[N-])cc1NC(=O)OCCN=[N+]=[N-]
InChIInChI=1S/C13H16N8O4/c1-9-2-3-10(18-12(22)24-6-4-16-20-14)8-11(9)19-13(23)25-7-5-17-21-15/h2-3,8H,4-7H2,1H3,(H,18,22)(H,19,23)
InChIKeyIQQRUMRMSGJHFC-UHFFFAOYSA-N
XLogP3.71
TPSA174.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

2-aminoethyl N-[3-(2-aminoethoxycarbonylamino)-4-methylphenyl]carbamate;ethane;molecular hydrogen
CID 156808117
2-azidoethyl N-(3-fluorophenyl)carbamate
CID 59667440
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl N-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxycarbonylamino)-4-methylphenyl]carbamate
CID 102261287
(3-methyloxetan-3-yl)methyl N-[2-methyl-5-[(3-methyloxetan-3-yl)methoxycarbonylamino]phenyl]carbamate
CID 139809079
[3,3,4,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butyl] N-[2-methyl-5-[[3,3,4,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butoxy]carbonylamino]phenyl]carbamate
CID 154181812
2-methylbut-3-enyl N-[5-(but-3-enoxycarbonylamino)-2-methylphenyl]carbamate
CID 59049064
2-[(3-methylphenyl)carbamoyloxy]ethyl N-(3-methylphenyl)carbamate
CID 176596945
2-[[5-(hydroxyamino)-2-methylphenyl]carbamoyloxy]ethyl prop-2-enoate
CID 177169829
2-O,4-O-bis(2-hydroxybutyl) 1-O,5-O-dipropyl benzene-1,2,4,5-tetracarboxylate;propyl N-[2-methyl-5-(propoxycarbonylamino)phenyl]carbamate
CID 159322744
2-aminoethyl N-(3-chloro-4-methylphenyl)carbamate
CID 79336918
[(2S)-oxolan-2-yl]methyl N-[2-methyl-5-[[(2S)-oxolan-2-yl]methoxycarbonylamino]phenyl]carbamate
CID 27077124
methyl acetate;4-methylbenzene-1,3-diamine;methyl N-[3-(methoxycarbonylamino)-4-methylphenyl]carbamate
CID 162110365

Frequently Asked Questions

What is the IUPAC name of 2-azidoethyl N-[3-(2-azidoethoxycarbonylamino)-4-methylphenyl]carbamate?
The IUPAC name of 2-azidoethyl N-[3-(2-azidoethoxycarbonylamino)-4-methylphenyl]carbamate (CID 90222016) is 2-azidoethyl N-[3-(2-azidoethoxycarbonylamino)-4-methylphenyl]carbamate.
What is the SMILES notation for 2-azidoethyl N-[3-(2-azidoethoxycarbonylamino)-4-methylphenyl]carbamate?
The canonical SMILES for 2-azidoethyl N-[3-(2-azidoethoxycarbonylamino)-4-methylphenyl]carbamate is Cc1ccc(NC(=O)OCCN=[N+]=[N-])cc1NC(=O)OCCN=[N+]=[N-].
What is the InChIKey of 2-azidoethyl N-[3-(2-azidoethoxycarbonylamino)-4-methylphenyl]carbamate?
The InChIKey is IQQRUMRMSGJHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N8O4/c1-9-2-3-10(18-12(22)24-6-4-16-20-14)8-11(9)19-13(23)25-7-5-17-21-15/h2-3,8H,4-7H2,1H3,(H,18,22)(H,19,23).
What are the key properties of 2-azidoethyl N-[3-(2-azidoethoxycarbonylamino)-4-methylphenyl]carbamate?
2-azidoethyl N-[3-(2-azidoethoxycarbonylamino)-4-methylphenyl]carbamate has a molecular weight of 348.32 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azidoethyl N-[3-(2-azidoethoxycarbonylamino)-4-methylphenyl]carbamate is sourced from PubChem (CID 90222016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).