tert-butyl N-[N'-(4-benzamidophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C24H30N4O5 — CID 135844989

IUPACtert-butyl N-[N'-(4-benzamidophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=Nc1ccc(NC(=O)c2ccccc2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H30N4O5/c1-23(2,3)32-21(30)27-20(28-22(31)33-24(4,5)6)26-18-14-12-17(13-15-18)25-19(29)16-10-8-7-9-11-16/h7-15H,1-6H3,(H,25,29)(H2,26,27,28,30,31)
InChIKeyQQHAZFONYPFMEP-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.98
Rot. Bonds3

About tert-butyl N-[N'-(4-benzamidophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[N'-(4-benzamidophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 135844989) has the molecular formula C24H30N4O5 and a molecular weight of 454.53 g/mol. Its IUPAC name is tert-butyl N-[N'-(4-benzamidophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-(4-benzamidophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID135844989
Molecular FormulaC24H30N4O5
Molecular Weight454.53 g/mol
Exact Mass454.22
IUPAC Nametert-butyl N-[N'-(4-benzamidophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=Nc1ccc(NC(=O)c2ccccc2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H30N4O5/c1-23(2,3)32-21(30)27-20(28-22(31)33-24(4,5)6)26-18-14-12-17(13-15-18)25-19(29)16-10-8-7-9-11-16/h7-15H,1-6H3,(H,25,29)(H2,26,27,28,30,31)
InChIKeyQQHAZFONYPFMEP-UHFFFAOYSA-N
XLogP4.98
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 tert-butyl N-[N'-(4-benzamidophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N'-(4-benzamidophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 135844989) is tert-butyl N-[N'-(4-benzamidophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N'-(4-benzamidophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N'-(4-benzamidophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is CC(C)(C)OC(=O)NC(=Nc1ccc(NC(=O)c2ccccc2)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[N'-(4-benzamidophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is QQHAZFONYPFMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O5/c1-23(2,3)32-21(30)27-20(28-22(31)33-24(4,5)6)26-18-14-12-17(13-15-18)25-19(29)16-10-8-7-9-11-16/h7-15H,1-6H3,(H,25,29)(H2,26,27,28,30,31).
What are the key properties of tert-butyl N-[N'-(4-benzamidophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
tert-butyl N-[N'-(4-benzamidophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 454.53 g/mol, XLogP of 4.98, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-(4-benzamidophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 135844989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).