tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]carbamate

C21H34N4O3 — CID 109384537

IUPACtert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]carbamate
SMILESC/N=C(/NCC(NC(=O)OC(C)(C)C)c1ccccc1)N(C)CC1CCOC1
InChIInChI=1S/C21H34N4O3/c1-21(2,3)28-20(26)24-18(17-9-7-6-8-10-17)13-23-19(22-4)25(5)14-16-11-12-27-15-16/h6-10,16,18H,11-15H2,1-5H3,(H,22,23)(H,24,26)
InChIKeyCVCRZKXAOYRYEX-UHFFFAOYSA-N
MW390.53 g/mol
LogP2.80
Rot. Bonds6

About tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]carbamate

tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]carbamate (PubChem CID 109384537) has the molecular formula C21H34N4O3 and a molecular weight of 390.53 g/mol. Its IUPAC name is tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]carbamate
PubChem CID109384537
Molecular FormulaC21H34N4O3
Molecular Weight390.53 g/mol
Exact Mass390.26
IUPAC Nametert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]carbamate
SMILESC/N=C(/NCC(NC(=O)OC(C)(C)C)c1ccccc1)N(C)CC1CCOC1
InChIInChI=1S/C21H34N4O3/c1-21(2,3)28-20(26)24-18(17-9-7-6-8-10-17)13-23-19(22-4)25(5)14-16-11-12-27-15-16/h6-10,16,18H,11-15H2,1-5H3,(H,22,23)(H,24,26)
InChIKeyCVCRZKXAOYRYEX-UHFFFAOYSA-N
XLogP2.80
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]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-[2-(oxolan-3-ylamino)-1-phenylethyl]carbamate
CID 103748482
1,2-dimethyl-3-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386530
3-(2,2-dimethyl-3-phenylpropyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381413
tert-butyl N-[2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide
CID 109424981
tert-butyl N-[2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-1-phenylethyl]carbamate;hydroiodide
CID 111759588
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 109383025
3-(2,2-difluoroethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386509
3-[(2-fluorophenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383944
3-[2-(4-fluorophenoxy)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386519
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 109382355
tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate
CID 109399327
3-[2-(2-fluorophenoxy)butyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382210

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]carbamate (CID 109384537) is tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]carbamate is C/N=C(/NCC(NC(=O)OC(C)(C)C)c1ccccc1)N(C)CC1CCOC1.
What is the InChIKey of tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]carbamate?
The InChIKey is CVCRZKXAOYRYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3/c1-21(2,3)28-20(26)24-18(17-9-7-6-8-10-17)13-23-19(22-4)25(5)14-16-11-12-27-15-16/h6-10,16,18H,11-15H2,1-5H3,(H,22,23)(H,24,26).
What are the key properties of tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]carbamate?
tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]carbamate has a molecular weight of 390.53 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]carbamate is sourced from PubChem (CID 109384537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).