tert-butyl N-(4-benzamidonaphthalen-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate

C27H31N3O5 — CID 146162860

IUPACtert-butyl N-(4-benzamidonaphthalen-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)c1ccc(NC(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C27H31N3O5/c1-26(2,3)34-24(32)29-30(25(33)35-27(4,5)6)22-17-16-21(19-14-10-11-15-20(19)22)28-23(31)18-12-8-7-9-13-18/h7-17H,1-6H3,(H,28,31)(H,29,32)
InChIKeySVWARROMGCIIPQ-UHFFFAOYSA-N
MW477.56 g/mol
LogP6.27
Rot. Bonds3

About tert-butyl N-(4-benzamidonaphthalen-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate

tert-butyl N-(4-benzamidonaphthalen-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (PubChem CID 146162860) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is tert-butyl N-(4-benzamidonaphthalen-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-benzamidonaphthalen-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
PubChem CID146162860
Molecular FormulaC27H31N3O5
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC Nametert-butyl N-(4-benzamidonaphthalen-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)c1ccc(NC(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C27H31N3O5/c1-26(2,3)34-24(32)29-30(25(33)35-27(4,5)6)22-17-16-21(19-14-10-11-15-20(19)22)28-23(31)18-12-8-7-9-13-18/h7-17H,1-6H3,(H,28,31)(H,29,32)
InChIKeySVWARROMGCIIPQ-UHFFFAOYSA-N
XLogP6.27
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-(4-benzamidonaphthalen-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid
CID 68734535
tert-butyl N-(2,3-difluoro-4-formylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 87688867
tert-butyl N-[3-[[2-[(4-methylbenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920777
4-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylcarbamoyl]benzoic acid
CID 68906286
tert-butyl N-(3-bromo-5-methyl-2-naphthalen-1-ylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 102034653
tert-butyl N-[2-(benzoylamino)phenyl]carbamate;yttrium;hydrate
CID 58001092
4-tert-butyl-N-(4-methoxynaphthalen-1-yl)benzamide
CID 2332529
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-quinoxalin-6-ylcarbamate
CID 155304905
tert-butyl N-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]phenyl]carbamate
CID 58930614
tert-butyl N-[3-[2-[(4-fluorobenzoyl)amino]anilino]-3-oxopropyl]carbamate
CID 108920191
tert-butyl N-[3-oxo-3-[2-[(4-phenylbenzoyl)amino]anilino]propyl]carbamate
CID 108920192
tert-butyl N-(3-amino-1,4-dioxonaphthalen-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 10621187

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-benzamidonaphthalen-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The IUPAC name of tert-butyl N-(4-benzamidonaphthalen-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (CID 146162860) is tert-butyl N-(4-benzamidonaphthalen-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.
What is the SMILES notation for tert-butyl N-(4-benzamidonaphthalen-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The canonical SMILES for tert-butyl N-(4-benzamidonaphthalen-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is CC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)c1ccc(NC(=O)c2ccccc2)c2ccccc12.
What is the InChIKey of tert-butyl N-(4-benzamidonaphthalen-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The InChIKey is SVWARROMGCIIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5/c1-26(2,3)34-24(32)29-30(25(33)35-27(4,5)6)22-17-16-21(19-14-10-11-15-20(19)22)28-23(31)18-12-8-7-9-13-18/h7-17H,1-6H3,(H,28,31)(H,29,32).
What are the key properties of tert-butyl N-(4-benzamidonaphthalen-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
tert-butyl N-(4-benzamidonaphthalen-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate has a molecular weight of 477.56 g/mol, XLogP of 6.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-benzamidonaphthalen-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is sourced from PubChem (CID 146162860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).