benzyl N-[(2,3-dimethyl-3,4-diaza-2-azonia-1-azanidacyclopent-4-en-5-yl)methyl]carbamate

C12H17N5O2 — CID 163688009

IUPACbenzyl N-[(2,3-dimethyl-3,4-diaza-2-azonia-1-azanidacyclopent-4-en-5-yl)methyl]carbamate
SMILESCN1N=C(CNC(=O)OCc2ccccc2)[N-][NH+]1C
InChIInChI=1S/C12H17N5O2/c1-16-14-11(15-17(16)2)8-13-12(18)19-9-10-6-4-3-5-7-10/h3-7,16H,8-9H2,1-2H3,(H-,13,14,15,18)
InChIKeyJQNXQMLAETUSQU-UHFFFAOYSA-N
MW263.30 g/mol
LogP-0.11
Rot. Bonds4

About benzyl N-[(2,3-dimethyl-3,4-diaza-2-azonia-1-azanidacyclopent-4-en-5-yl)methyl]carbamate

benzyl N-[(2,3-dimethyl-3,4-diaza-2-azonia-1-azanidacyclopent-4-en-5-yl)methyl]carbamate (PubChem CID 163688009) has the molecular formula C12H17N5O2 and a molecular weight of 263.30 g/mol. Its IUPAC name is benzyl N-[(2,3-dimethyl-3,4-diaza-2-azonia-1-azanidacyclopent-4-en-5-yl)methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2,3-dimethyl-3,4-diaza-2-azonia-1-azanidacyclopent-4-en-5-yl)methyl]carbamate
PubChem CID163688009
Molecular FormulaC12H17N5O2
Molecular Weight263.30 g/mol
Exact Mass263.14
IUPAC Namebenzyl N-[(2,3-dimethyl-3,4-diaza-2-azonia-1-azanidacyclopent-4-en-5-yl)methyl]carbamate
SMILESCN1N=C(CNC(=O)OCc2ccccc2)[N-][NH+]1C
InChIInChI=1S/C12H17N5O2/c1-16-14-11(15-17(16)2)8-13-12(18)19-9-10-6-4-3-5-7-10/h3-7,16H,8-9H2,1-2H3,(H-,13,14,15,18)
InChIKeyJQNXQMLAETUSQU-UHFFFAOYSA-N
XLogP-0.11
TPSA72.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 143096019
benzyl N-(2,2-dimethylpropyl)carbamate
CID 10846637

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2,3-dimethyl-3,4-diaza-2-azonia-1-azanidacyclopent-4-en-5-yl)methyl]carbamate?
The IUPAC name of benzyl N-[(2,3-dimethyl-3,4-diaza-2-azonia-1-azanidacyclopent-4-en-5-yl)methyl]carbamate (CID 163688009) is benzyl N-[(2,3-dimethyl-3,4-diaza-2-azonia-1-azanidacyclopent-4-en-5-yl)methyl]carbamate.
What is the SMILES notation for benzyl N-[(2,3-dimethyl-3,4-diaza-2-azonia-1-azanidacyclopent-4-en-5-yl)methyl]carbamate?
The canonical SMILES for benzyl N-[(2,3-dimethyl-3,4-diaza-2-azonia-1-azanidacyclopent-4-en-5-yl)methyl]carbamate is CN1N=C(CNC(=O)OCc2ccccc2)[N-][NH+]1C.
What is the InChIKey of benzyl N-[(2,3-dimethyl-3,4-diaza-2-azonia-1-azanidacyclopent-4-en-5-yl)methyl]carbamate?
The InChIKey is JQNXQMLAETUSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2/c1-16-14-11(15-17(16)2)8-13-12(18)19-9-10-6-4-3-5-7-10/h3-7,16H,8-9H2,1-2H3,(H-,13,14,15,18).
What are the key properties of benzyl N-[(2,3-dimethyl-3,4-diaza-2-azonia-1-azanidacyclopent-4-en-5-yl)methyl]carbamate?
benzyl N-[(2,3-dimethyl-3,4-diaza-2-azonia-1-azanidacyclopent-4-en-5-yl)methyl]carbamate has a molecular weight of 263.30 g/mol, XLogP of -0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2,3-dimethyl-3,4-diaza-2-azonia-1-azanidacyclopent-4-en-5-yl)methyl]carbamate is sourced from PubChem (CID 163688009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).