tert-butyl N-[3-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propyl]carbamate

C21H36N4O3 — CID 111402669

IUPACtert-butyl N-[3-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propyl]carbamate
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NCCCOC(C)c1ccccc1
InChIInChI=1S/C21H36N4O3/c1-17(18-11-7-6-8-12-18)27-16-10-15-24-19(22-5)23-13-9-14-25-20(26)28-21(2,3)4/h6-8,11-12,17H,9-10,13-16H2,1-5H3,(H,25,26)(H2,22,23,24)
InChIKeyARAJGFRSXCHUDC-UHFFFAOYSA-N
MW392.54 g/mol
LogP3.23
Rot. Bonds10

About tert-butyl N-[3-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propyl]carbamate

tert-butyl N-[3-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propyl]carbamate (PubChem CID 111402669) has the molecular formula C21H36N4O3 and a molecular weight of 392.54 g/mol. Its IUPAC name is tert-butyl N-[3-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propyl]carbamate
PubChem CID111402669
Molecular FormulaC21H36N4O3
Molecular Weight392.54 g/mol
Exact Mass392.28
IUPAC Nametert-butyl N-[3-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propyl]carbamate
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NCCCOC(C)c1ccccc1
InChIInChI=1S/C21H36N4O3/c1-17(18-11-7-6-8-12-18)27-16-10-15-24-19(22-5)23-13-9-14-25-20(26)28-21(2,3)4/h6-8,11-12,17H,9-10,13-16H2,1-5H3,(H,25,26)(H2,22,23,24)
InChIKeyARAJGFRSXCHUDC-UHFFFAOYSA-N
XLogP3.23
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-N-[2-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]propanamide
CID 111403927
2-methyl-N-[2-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111403548
1-(3-methoxypropyl)-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 110976301
1-ethyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403196
1-butyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111152101
1-[3-(methanesulfonamido)propyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403869
2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 111778918
2-methyl-1-(3-methylbutan-2-yl)-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111002571
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111400411
tert-butyl N-[3-[(N-benzyl-N'-methylcarbamimidoyl)amino]propyl]carbamate
CID 110954938
1-[3-(diethylamino)propyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403007
tert-butyl N-[3-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111134350

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propyl]carbamate (CID 111402669) is tert-butyl N-[3-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propyl]carbamate is C/N=C(\NCCCNC(=O)OC(C)(C)C)NCCCOC(C)c1ccccc1.
What is the InChIKey of tert-butyl N-[3-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propyl]carbamate?
The InChIKey is ARAJGFRSXCHUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3/c1-17(18-11-7-6-8-12-18)27-16-10-15-24-19(22-5)23-13-9-14-25-20(26)28-21(2,3)4/h6-8,11-12,17H,9-10,13-16H2,1-5H3,(H,25,26)(H2,22,23,24).
What are the key properties of tert-butyl N-[3-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propyl]carbamate?
tert-butyl N-[3-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propyl]carbamate has a molecular weight of 392.54 g/mol, XLogP of 3.23, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propyl]carbamate is sourced from PubChem (CID 111402669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).