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

C16H31N5O3 — CID 111886359

IUPACtert-butyl N-[3-[[N-[2-(cyclopropanecarbonylamino)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NCCNC(=O)C1CC1
InChIInChI=1S/C16H31N5O3/c1-16(2,3)24-15(23)21-9-5-8-19-14(17-4)20-11-10-18-13(22)12-6-7-12/h12H,5-11H2,1-4H3,(H,18,22)(H,21,23)(H2,17,19,20)
InChIKeyKANHVWZBBNBURH-UHFFFAOYSA-N
MW341.46 g/mol
LogP0.59
Rot. Bonds8

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

tert-butyl N-[3-[[N-[2-(cyclopropanecarbonylamino)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate (PubChem CID 111886359) has the molecular formula C16H31N5O3 and a molecular weight of 341.46 g/mol. Its IUPAC name is tert-butyl N-[3-[[N-[2-(cyclopropanecarbonylamino)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[N-[2-(cyclopropanecarbonylamino)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
PubChem CID111886359
Molecular FormulaC16H31N5O3
Molecular Weight341.46 g/mol
Exact Mass341.24
IUPAC Nametert-butyl N-[3-[[N-[2-(cyclopropanecarbonylamino)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NCCNC(=O)C1CC1
InChIInChI=1S/C16H31N5O3/c1-16(2,3)24-15(23)21-9-5-8-19-14(17-4)20-11-10-18-13(22)12-6-7-12/h12H,5-11H2,1-4H3,(H,18,22)(H,21,23)(H2,17,19,20)
InChIKeyKANHVWZBBNBURH-UHFFFAOYSA-N
XLogP0.59
TPSA103.85 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 50.59
H-Bond Donors ≤ 54
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
tert-butyl N-[3-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]propyl]carbamate
CID 110992749
tert-butyl N-[3-[[N'-methyl-N-(3-pyrrolidin-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate
CID 111886797
tert-butyl N-[3-[[N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]carbamimidoyl]amino]propyl]carbamate
CID 111886361
tert-butyl N-[3-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111886369
N-[2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111406361
N-[2-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927132
tert-butyl N-[3-[[N'-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]carbamimidoyl]amino]propyl]carbamate
CID 111887503
tert-butyl N-[3-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111396820
tert-butyl N-[3-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111370006
tert-butyl N-[3-[[N'-methyl-N-[2-(2-methylpiperidin-1-yl)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886138
N-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111239506

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N-[2-(cyclopropanecarbonylamino)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[N-[2-(cyclopropanecarbonylamino)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate (CID 111886359) is tert-butyl N-[3-[[N-[2-(cyclopropanecarbonylamino)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[N-[2-(cyclopropanecarbonylamino)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[N-[2-(cyclopropanecarbonylamino)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate is C/N=C(\NCCCNC(=O)OC(C)(C)C)NCCNC(=O)C1CC1.
What is the InChIKey of tert-butyl N-[3-[[N-[2-(cyclopropanecarbonylamino)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate?
The InChIKey is KANHVWZBBNBURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5O3/c1-16(2,3)24-15(23)21-9-5-8-19-14(17-4)20-11-10-18-13(22)12-6-7-12/h12H,5-11H2,1-4H3,(H,18,22)(H,21,23)(H2,17,19,20).
What are the key properties of tert-butyl N-[3-[[N-[2-(cyclopropanecarbonylamino)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate?
tert-butyl N-[3-[[N-[2-(cyclopropanecarbonylamino)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate has a molecular weight of 341.46 g/mol, XLogP of 0.59, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[N-[2-(cyclopropanecarbonylamino)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate is sourced from PubChem (CID 111886359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).