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

C17H35N5O2 — CID 111886797

IUPACtert-butyl N-[3-[[N'-methyl-N-(3-pyrrolidin-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NCCCN1CCCC1
InChIInChI=1S/C17H35N5O2/c1-17(2,3)24-16(23)21-10-7-9-19-15(18-4)20-11-8-14-22-12-5-6-13-22/h5-14H2,1-4H3,(H,21,23)(H2,18,19,20)
InChIKeySDYMTQNCHXBWTC-UHFFFAOYSA-N
MW341.50 g/mol
LogP1.55
Rot. Bonds8

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

tert-butyl N-[3-[[N'-methyl-N-(3-pyrrolidin-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate (PubChem CID 111886797) has the molecular formula C17H35N5O2 and a molecular weight of 341.50 g/mol. Its IUPAC name is tert-butyl N-[3-[[N'-methyl-N-(3-pyrrolidin-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[N'-methyl-N-(3-pyrrolidin-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate
PubChem CID111886797
Molecular FormulaC17H35N5O2
Molecular Weight341.50 g/mol
Exact Mass341.28
IUPAC Nametert-butyl N-[3-[[N'-methyl-N-(3-pyrrolidin-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NCCCN1CCCC1
InChIInChI=1S/C17H35N5O2/c1-17(2,3)24-16(23)21-10-7-9-19-15(18-4)20-11-8-14-22-12-5-6-13-22/h5-14H2,1-4H3,(H,21,23)(H2,18,19,20)
InChIKeySDYMTQNCHXBWTC-UHFFFAOYSA-N
XLogP1.55
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 51.55
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-[2-[[N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111884477
tert-butyl N-[3-[[N'-methyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate
CID 111886055
tert-butyl N-[2-[[N'-methyl-N-[3-(3-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885562
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
tert-butyl N-[3-[[N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]carbamimidoyl]amino]propyl]carbamate
CID 111886361
tert-butyl N-[5-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]piperazin-1-yl]pentyl]carbamate
CID 68676140
tert-butyl N-[3-[[N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111887529
tert-butyl N-[3-[[N'-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]carbamimidoyl]amino]propyl]carbamate
CID 111887503
tert-butyl N-[3-[[N-[2-(cyclopropanecarbonylamino)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111886359
tert-butyl N-[3-[[N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111886823
tert-butyl N-[3-[[N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111887489

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N'-methyl-N-(3-pyrrolidin-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[N'-methyl-N-(3-pyrrolidin-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate (CID 111886797) is tert-butyl N-[3-[[N'-methyl-N-(3-pyrrolidin-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[N'-methyl-N-(3-pyrrolidin-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[N'-methyl-N-(3-pyrrolidin-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate is C/N=C(\NCCCNC(=O)OC(C)(C)C)NCCCN1CCCC1.
What is the InChIKey of tert-butyl N-[3-[[N'-methyl-N-(3-pyrrolidin-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate?
The InChIKey is SDYMTQNCHXBWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N5O2/c1-17(2,3)24-16(23)21-10-7-9-19-15(18-4)20-11-8-14-22-12-5-6-13-22/h5-14H2,1-4H3,(H,21,23)(H2,18,19,20).
What are the key properties of tert-butyl N-[3-[[N'-methyl-N-(3-pyrrolidin-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate?
tert-butyl N-[3-[[N'-methyl-N-(3-pyrrolidin-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate has a molecular weight of 341.50 g/mol, XLogP of 1.55, 8 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-pyrrolidin-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate is sourced from PubChem (CID 111886797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).