carbamimidoyl N-benzylcarbamate

C9H11N3O2 — CID 68502456

IUPACcarbamimidoyl N-benzylcarbamate
SMILES[H]/N=C(\N)OC(=O)NCc1ccccc1
InChIInChI=1S/C9H11N3O2/c10-8(11)14-9(13)12-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,10,11)(H,12,13)
InChIKeyXWJNFHFCOAVKGT-UHFFFAOYSA-N
MW193.21 g/mol
LogP0.81
Rot. Bonds2

About carbamimidoyl N-benzylcarbamate

carbamimidoyl N-benzylcarbamate (PubChem CID 68502456) has the molecular formula C9H11N3O2 and a molecular weight of 193.21 g/mol. Its IUPAC name is carbamimidoyl N-benzylcarbamate.

Molecular Properties

Compound Namecarbamimidoyl N-benzylcarbamate
PubChem CID68502456
Molecular FormulaC9H11N3O2
Molecular Weight193.21 g/mol
Exact Mass193.09
IUPAC Namecarbamimidoyl N-benzylcarbamate
SMILES[H]/N=C(\N)OC(=O)NCc1ccccc1
InChIInChI=1S/C9H11N3O2/c10-8(11)14-9(13)12-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,10,11)(H,12,13)
InChIKeyXWJNFHFCOAVKGT-UHFFFAOYSA-N
XLogP0.81
TPSA88.20 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

benzene;ethyl N-benzylcarbamate
CID 67715166
benzene;benzylurea;hydrazine
CID 68793593
1-(3-amino-3-imino-2,2-dimethylpropyl)-3-benzylurea
CID 107654653
N'-benzyloxamide
CID 561416
3-hydroxybutyl N-benzylcarbamate
CID 142744474
benzylcarbamoyl 9H-fluoren-9-ylmethyl carbonate
CID 164606401
(6-carbamimidoylnaphthalen-2-yl) 4-(phenylmethoxycarbonylaminomethyl)benzoate
CID 13176887
[(2R)-1-amino-1-oxobutan-2-yl] N-benzylcarbamate
CID 175581650
3-(1-aminoethylideneamino)-N-benzyl-2-iminobut-3-enamide
CID 90730228
(4-propan-2-ylphenyl)methyl N-benzylcarbamate
CID 141057085
(4-fluorophenyl)methyl N-benzylcarbamate
CID 11334433
4-(phenylmethoxycarbonylaminomethyl)benzoic acid
CID 1479997

Frequently Asked Questions

What is the IUPAC name of carbamimidoyl N-benzylcarbamate?
The IUPAC name of carbamimidoyl N-benzylcarbamate (CID 68502456) is carbamimidoyl N-benzylcarbamate.
What is the SMILES notation for carbamimidoyl N-benzylcarbamate?
The canonical SMILES for carbamimidoyl N-benzylcarbamate is [H]/N=C(\N)OC(=O)NCc1ccccc1.
What is the InChIKey of carbamimidoyl N-benzylcarbamate?
The InChIKey is XWJNFHFCOAVKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2/c10-8(11)14-9(13)12-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,10,11)(H,12,13).
What are the key properties of carbamimidoyl N-benzylcarbamate?
carbamimidoyl N-benzylcarbamate has a molecular weight of 193.21 g/mol, XLogP of 0.81, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbamimidoyl N-benzylcarbamate is sourced from PubChem (CID 68502456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).