benzyl N-(N'-benzyl-N-phenylmethoxycarbonylcarbamimidoyl)carbamate

C24H23N3O4 — CID 10835768

IUPACbenzyl N-(N'-benzyl-N-phenylmethoxycarbonylcarbamimidoyl)carbamate
SMILESO=C(NC(=NCc1ccccc1)NC(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C24H23N3O4/c28-23(30-17-20-12-6-2-7-13-20)26-22(25-16-19-10-4-1-5-11-19)27-24(29)31-18-21-14-8-3-9-15-21/h1-15H,16-18H2,(H2,25,26,27,28,29)
InChIKeyBZLGCNUKBJMRCG-UHFFFAOYSA-N
MW417.47 g/mol
LogP4.40
Rot. Bonds6

About benzyl N-(N'-benzyl-N-phenylmethoxycarbonylcarbamimidoyl)carbamate

benzyl N-(N'-benzyl-N-phenylmethoxycarbonylcarbamimidoyl)carbamate (PubChem CID 10835768) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is benzyl N-(N'-benzyl-N-phenylmethoxycarbonylcarbamimidoyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(N'-benzyl-N-phenylmethoxycarbonylcarbamimidoyl)carbamate
PubChem CID10835768
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Namebenzyl N-(N'-benzyl-N-phenylmethoxycarbonylcarbamimidoyl)carbamate
SMILESO=C(NC(=NCc1ccccc1)NC(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C24H23N3O4/c28-23(30-17-20-12-6-2-7-13-20)26-22(25-16-19-10-4-1-5-11-19)27-24(29)31-18-21-14-8-3-9-15-21/h1-15H,16-18H2,(H2,25,26,27,28,29)
InChIKeyBZLGCNUKBJMRCG-UHFFFAOYSA-N
XLogP4.40
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'-benzyl-N-phenylmethoxycarbonylcarbamimidoyl)carbamate?
The IUPAC name of benzyl N-(N'-benzyl-N-phenylmethoxycarbonylcarbamimidoyl)carbamate (CID 10835768) is benzyl N-(N'-benzyl-N-phenylmethoxycarbonylcarbamimidoyl)carbamate.
What is the SMILES notation for benzyl N-(N'-benzyl-N-phenylmethoxycarbonylcarbamimidoyl)carbamate?
The canonical SMILES for benzyl N-(N'-benzyl-N-phenylmethoxycarbonylcarbamimidoyl)carbamate is O=C(NC(=NCc1ccccc1)NC(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-(N'-benzyl-N-phenylmethoxycarbonylcarbamimidoyl)carbamate?
The InChIKey is BZLGCNUKBJMRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4/c28-23(30-17-20-12-6-2-7-13-20)26-22(25-16-19-10-4-1-5-11-19)27-24(29)31-18-21-14-8-3-9-15-21/h1-15H,16-18H2,(H2,25,26,27,28,29).
What are the key properties of benzyl N-(N'-benzyl-N-phenylmethoxycarbonylcarbamimidoyl)carbamate?
benzyl N-(N'-benzyl-N-phenylmethoxycarbonylcarbamimidoyl)carbamate has a molecular weight of 417.47 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(N'-benzyl-N-phenylmethoxycarbonylcarbamimidoyl)carbamate is sourced from PubChem (CID 10835768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).