tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(5,6,7,8-tetrahydronaphthalen-1-yl)carbamimidoyl]carbamate

C21H31N3O4 — CID 137072408

IUPACtert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(5,6,7,8-tetrahydronaphthalen-1-yl)carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=Nc1cccc2c1CCCC2)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H31N3O4/c1-20(2,3)27-18(25)23-17(24-19(26)28-21(4,5)6)22-16-13-9-11-14-10-7-8-12-15(14)16/h9,11,13H,7-8,10,12H2,1-6H3,(H2,22,23,24,25,26)
InChIKeyVPGMBGURWDAKKK-UHFFFAOYSA-N
MW389.50 g/mol
LogP4.60
Rot. Bonds1

About tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(5,6,7,8-tetrahydronaphthalen-1-yl)carbamimidoyl]carbamate

tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(5,6,7,8-tetrahydronaphthalen-1-yl)carbamimidoyl]carbamate (PubChem CID 137072408) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(5,6,7,8-tetrahydronaphthalen-1-yl)carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(5,6,7,8-tetrahydronaphthalen-1-yl)carbamimidoyl]carbamate
PubChem CID137072408
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Nametert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(5,6,7,8-tetrahydronaphthalen-1-yl)carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=Nc1cccc2c1CCCC2)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H31N3O4/c1-20(2,3)27-18(25)23-17(24-19(26)28-21(4,5)6)22-16-13-9-11-14-10-7-8-12-15(14)16/h9,11,13H,7-8,10,12H2,1-6H3,(H2,22,23,24,25,26)
InChIKeyVPGMBGURWDAKKK-UHFFFAOYSA-N
XLogP4.60
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.60
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'}

Analyze tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(5,6,7,8-tetrahydronaphthalen-1-yl)carbamimidoyl]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

tert-butyl N-[N'-(2-hydroxyphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 175793779
tert-butyl N-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-1-ylamino)ethyl]carbamate
CID 60596283
tert-butyl N-[N'-(4-benzoylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 135844973
tert-butyl N-[N'-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-9H-fluoren-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 135499706
2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)guanidine
CID 129185211
methyl N-(2,3-dihydro-1H-inden-4-yl)carbamate
CID 90481970
1-tert-butyl-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
CID 5016526
tert-butyl N-[N'-[3-[[1-[3-formyl-2-(methoxymethoxy)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;2-[3-[[1-(3-formyl-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]phenyl]guanidine
CID 158371059
tert-butyl N-[N'-(4-benzamidophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 135844989
tert-butyl N-[N'-[2-[4-[2-[(3-acetylbenzoyl)amino]ethylcarbamoyl]phenyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 135765481
tert-butyl N-[[4-(1,2,3,4-tetrahydroisoquinolin-8-yl)phenyl]methyl]carbamate
CID 82583246
tert-butyl N-(1,2,3,4-tetrahydrochrysen-5-yl)carbamate;piperazine
CID 174633482

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(5,6,7,8-tetrahydronaphthalen-1-yl)carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(5,6,7,8-tetrahydronaphthalen-1-yl)carbamimidoyl]carbamate (CID 137072408) is tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(5,6,7,8-tetrahydronaphthalen-1-yl)carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(5,6,7,8-tetrahydronaphthalen-1-yl)carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(5,6,7,8-tetrahydronaphthalen-1-yl)carbamimidoyl]carbamate is CC(C)(C)OC(=O)NC(=Nc1cccc2c1CCCC2)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(5,6,7,8-tetrahydronaphthalen-1-yl)carbamimidoyl]carbamate?
The InChIKey is VPGMBGURWDAKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-20(2,3)27-18(25)23-17(24-19(26)28-21(4,5)6)22-16-13-9-11-14-10-7-8-12-15(14)16/h9,11,13H,7-8,10,12H2,1-6H3,(H2,22,23,24,25,26).
What are the key properties of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(5,6,7,8-tetrahydronaphthalen-1-yl)carbamimidoyl]carbamate?
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(5,6,7,8-tetrahydronaphthalen-1-yl)carbamimidoyl]carbamate has a molecular weight of 389.50 g/mol, XLogP of 4.60, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(5,6,7,8-tetrahydronaphthalen-1-yl)carbamimidoyl]carbamate is sourced from PubChem (CID 137072408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).