benzyl N-benzyl-N-[(Z)-C-methyl-N-phenylmethoxycarbonylcarbonimidoyl]carbamate

C25H24N2O4 — CID 134874578

IUPACbenzyl N-benzyl-N-[(Z)-C-methyl-N-phenylmethoxycarbonylcarbonimidoyl]carbamate
SMILESC/C(=N/C(=O)OCc1ccccc1)N(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H24N2O4/c1-20(26-24(28)30-18-22-13-7-3-8-14-22)27(17-21-11-5-2-6-12-21)25(29)31-19-23-15-9-4-10-16-23/h2-16H,17-19H2,1H3/b26-20-
InChIKeyQAEPOKQYLHKLMH-QOMWVZHYSA-N
MW416.48 g/mol
LogP5.58
Rot. Bonds6

About benzyl N-benzyl-N-[(Z)-C-methyl-N-phenylmethoxycarbonylcarbonimidoyl]carbamate

benzyl N-benzyl-N-[(Z)-C-methyl-N-phenylmethoxycarbonylcarbonimidoyl]carbamate (PubChem CID 134874578) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is benzyl N-benzyl-N-[(Z)-C-methyl-N-phenylmethoxycarbonylcarbonimidoyl]carbamate.

Molecular Properties

Compound Namebenzyl N-benzyl-N-[(Z)-C-methyl-N-phenylmethoxycarbonylcarbonimidoyl]carbamate
PubChem CID134874578
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Namebenzyl N-benzyl-N-[(Z)-C-methyl-N-phenylmethoxycarbonylcarbonimidoyl]carbamate
SMILESC/C(=N/C(=O)OCc1ccccc1)N(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H24N2O4/c1-20(26-24(28)30-18-22-13-7-3-8-14-22)27(17-21-11-5-2-6-12-21)25(29)31-19-23-15-9-4-10-16-23/h2-16H,17-19H2,1H3/b26-20-
InChIKeyQAEPOKQYLHKLMH-QOMWVZHYSA-N
XLogP5.58
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.48
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-benzyl-N-[(Z)-C-methyl-N-phenylmethoxycarbonylcarbonimidoyl]carbamate?
The IUPAC name of benzyl N-benzyl-N-[(Z)-C-methyl-N-phenylmethoxycarbonylcarbonimidoyl]carbamate (CID 134874578) is benzyl N-benzyl-N-[(Z)-C-methyl-N-phenylmethoxycarbonylcarbonimidoyl]carbamate.
What is the SMILES notation for benzyl N-benzyl-N-[(Z)-C-methyl-N-phenylmethoxycarbonylcarbonimidoyl]carbamate?
The canonical SMILES for benzyl N-benzyl-N-[(Z)-C-methyl-N-phenylmethoxycarbonylcarbonimidoyl]carbamate is C/C(=N/C(=O)OCc1ccccc1)N(Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-benzyl-N-[(Z)-C-methyl-N-phenylmethoxycarbonylcarbonimidoyl]carbamate?
The InChIKey is QAEPOKQYLHKLMH-QOMWVZHYSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-20(26-24(28)30-18-22-13-7-3-8-14-22)27(17-21-11-5-2-6-12-21)25(29)31-19-23-15-9-4-10-16-23/h2-16H,17-19H2,1H3/b26-20-.
What are the key properties of benzyl N-benzyl-N-[(Z)-C-methyl-N-phenylmethoxycarbonylcarbonimidoyl]carbamate?
benzyl N-benzyl-N-[(Z)-C-methyl-N-phenylmethoxycarbonylcarbonimidoyl]carbamate has a molecular weight of 416.48 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-benzyl-N-[(Z)-C-methyl-N-phenylmethoxycarbonylcarbonimidoyl]carbamate is sourced from PubChem (CID 134874578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).