tert-butyl N-[3-[[N-[2-(diethylamino)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate

C17H37N5O2 — CID 111886143

IUPACtert-butyl N-[3-[[N-[2-(diethylamino)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
SMILESCCN(CC)C(C)CN/C(=N\C)NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C17H37N5O2/c1-8-22(9-2)14(3)13-21-15(18-7)19-11-10-12-20-16(23)24-17(4,5)6/h14H,8-13H2,1-7H3,(H,20,23)(H2,18,19,21)
InChIKeyQCUJVFLFWPLDMM-UHFFFAOYSA-N
MW343.52 g/mol
LogP1.80
Rot. Bonds9

About tert-butyl N-[3-[[N-[2-(diethylamino)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate

tert-butyl N-[3-[[N-[2-(diethylamino)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate (PubChem CID 111886143) has the molecular formula C17H37N5O2 and a molecular weight of 343.52 g/mol. Its IUPAC name is tert-butyl N-[3-[[N-[2-(diethylamino)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[N-[2-(diethylamino)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
PubChem CID111886143
Molecular FormulaC17H37N5O2
Molecular Weight343.52 g/mol
Exact Mass343.29
IUPAC Nametert-butyl N-[3-[[N-[2-(diethylamino)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
SMILESCCN(CC)C(C)CN/C(=N\C)NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C17H37N5O2/c1-8-22(9-2)14(3)13-21-15(18-7)19-11-10-12-20-16(23)24-17(4,5)6/h14H,8-13H2,1-7H3,(H,20,23)(H2,18,19,21)
InChIKeyQCUJVFLFWPLDMM-UHFFFAOYSA-N
XLogP1.80
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.52
LogP ≤ 51.80
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

tert-butyl N-[3-[[N'-methyl-N-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]amino]propyl]carbamate
CID 111885811
methyl 2-methyl-3-[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111887494
tert-butyl N-[3-[[N-[3-(diethylamino)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111885828
tert-butyl N-[3-[[N'-methyl-N-[2-(N-methylanilino)propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111885868
tert-butyl N-[3-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]propyl]carbamate;hydroiodide
CID 111124266
1-[2-(diethylamino)propyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111129262
tert-butyl N-[3-[[N'-methyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate
CID 111886055
tert-butyl N-[3-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886554
tert-butyl N-[3-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111886369
tert-butyl N-[3-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886288
tert-butyl N-[3-[[N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886306
tert-butyl N-[3-[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111886545

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N-[2-(diethylamino)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[N-[2-(diethylamino)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate (CID 111886143) is tert-butyl N-[3-[[N-[2-(diethylamino)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[N-[2-(diethylamino)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[N-[2-(diethylamino)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate is CCN(CC)C(C)CN/C(=N\C)NCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[[N-[2-(diethylamino)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate?
The InChIKey is QCUJVFLFWPLDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37N5O2/c1-8-22(9-2)14(3)13-21-15(18-7)19-11-10-12-20-16(23)24-17(4,5)6/h14H,8-13H2,1-7H3,(H,20,23)(H2,18,19,21).
What are the key properties of tert-butyl N-[3-[[N-[2-(diethylamino)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate?
tert-butyl N-[3-[[N-[2-(diethylamino)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate has a molecular weight of 343.52 g/mol, XLogP of 1.80, 9 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-[2-(diethylamino)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate is sourced from PubChem (CID 111886143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).