tert-butyl N-[2-[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-propylcarbamate

C22H37N5O3 — CID 109396255

IUPACtert-butyl N-[2-[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-propylcarbamate
SMILESCCCN(CCN/C(=N\C)NCc1ccc(C(=O)N(C)C)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H37N5O3/c1-8-14-27(21(29)30-22(2,3)4)15-13-24-20(23-5)25-16-17-9-11-18(12-10-17)19(28)26(6)7/h9-12H,8,13-16H2,1-7H3,(H2,23,24,25)
InChIKeyCJGIFIFQUWOFQZ-UHFFFAOYSA-N
MW419.57 g/mol
LogP2.70
Rot. Bonds8

About tert-butyl N-[2-[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-propylcarbamate

tert-butyl N-[2-[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-propylcarbamate (PubChem CID 109396255) has the molecular formula C22H37N5O3 and a molecular weight of 419.57 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-propylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-propylcarbamate
PubChem CID109396255
Molecular FormulaC22H37N5O3
Molecular Weight419.57 g/mol
Exact Mass419.29
IUPAC Nametert-butyl N-[2-[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-propylcarbamate
SMILESCCCN(CCN/C(=N\C)NCc1ccc(C(=O)N(C)C)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H37N5O3/c1-8-14-27(21(29)30-22(2,3)4)15-13-24-20(23-5)25-16-17-9-11-18(12-10-17)19(28)26(6)7/h9-12H,8,13-16H2,1-7H3,(H2,23,24,25)
InChIKeyCJGIFIFQUWOFQZ-UHFFFAOYSA-N
XLogP2.70
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 52.70
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-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-propylcarbamate 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-cyclopropyl-N-[2-[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111875258
tert-butyl N-[3-[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111873887
tert-butyl N-[2-[(N'-methyl-N-propylcarbamimidoyl)amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109391805
4-[[[N-[2-[ethyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111874005
tert-butyl N-[2-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate
CID 109391928
4-[[[N-[3-(dipropylamino)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111874541
4-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111149451
4-[[[N-[2-(2,2-dimethylpropanoylamino)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874982
N,N-dimethyl-4-[[(N'-methyl-N-nonylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 111386192
tert-butyl N-[2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]ethyl]-N-propylcarbamate
CID 109391260
tert-butyl N-[2-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-propylcarbamate
CID 109396585
4-[[[N-[3-[4-(dimethylamino)phenyl]propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111872804

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-propylcarbamate?
The IUPAC name of tert-butyl N-[2-[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-propylcarbamate (CID 109396255) is tert-butyl N-[2-[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-propylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-propylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-propylcarbamate is CCCN(CCN/C(=N\C)NCc1ccc(C(=O)N(C)C)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-propylcarbamate?
The InChIKey is CJGIFIFQUWOFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O3/c1-8-14-27(21(29)30-22(2,3)4)15-13-24-20(23-5)25-16-17-9-11-18(12-10-17)19(28)26(6)7/h9-12H,8,13-16H2,1-7H3,(H2,23,24,25).
What are the key properties of tert-butyl N-[2-[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-propylcarbamate?
tert-butyl N-[2-[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-propylcarbamate has a molecular weight of 419.57 g/mol, XLogP of 2.70, 8 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-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-propylcarbamate is sourced from PubChem (CID 109396255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).