benzyl N-(N'-benzylcarbamimidoyl)carbamate

C16H17N3O2 — CID 53475287

IUPACbenzyl N-(N'-benzylcarbamimidoyl)carbamate
SMILESN/C(=N\Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C16H17N3O2/c17-15(18-11-13-7-3-1-4-8-13)19-16(20)21-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H3,17,18,19,20)
InChIKeyYJLXZQGXMPQRRM-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.43
Rot. Bonds4

About benzyl N-(N'-benzylcarbamimidoyl)carbamate

benzyl N-(N'-benzylcarbamimidoyl)carbamate (PubChem CID 53475287) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is benzyl N-(N'-benzylcarbamimidoyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(N'-benzylcarbamimidoyl)carbamate
PubChem CID53475287
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Namebenzyl N-(N'-benzylcarbamimidoyl)carbamate
SMILESN/C(=N\Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C16H17N3O2/c17-15(18-11-13-7-3-1-4-8-13)19-16(20)21-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H3,17,18,19,20)
InChIKeyYJLXZQGXMPQRRM-UHFFFAOYSA-N
XLogP2.43
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.43
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of benzyl N-(N'-benzylcarbamimidoyl)carbamate?
The IUPAC name of benzyl N-(N'-benzylcarbamimidoyl)carbamate (CID 53475287) is benzyl N-(N'-benzylcarbamimidoyl)carbamate.
What is the SMILES notation for benzyl N-(N'-benzylcarbamimidoyl)carbamate?
The canonical SMILES for benzyl N-(N'-benzylcarbamimidoyl)carbamate is N/C(=N\Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(N'-benzylcarbamimidoyl)carbamate?
The InChIKey is YJLXZQGXMPQRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c17-15(18-11-13-7-3-1-4-8-13)19-16(20)21-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H3,17,18,19,20).
What are the key properties of benzyl N-(N'-benzylcarbamimidoyl)carbamate?
benzyl N-(N'-benzylcarbamimidoyl)carbamate has a molecular weight of 283.33 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(N'-benzylcarbamimidoyl)carbamate is sourced from PubChem (CID 53475287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).