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

C15H30N4O2 — CID 110992749

IUPACtert-butyl N-[3-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]propyl]carbamate
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NC1CCCC1
InChIInChI=1S/C15H30N4O2/c1-15(2,3)21-14(20)18-11-7-10-17-13(16-4)19-12-8-5-6-9-12/h12H,5-11H2,1-4H3,(H,18,20)(H2,16,17,19)
InChIKeyYJQVGAWWQODUGX-UHFFFAOYSA-N
MW298.43 g/mol
LogP2.01
Rot. Bonds5

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

tert-butyl N-[3-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]propyl]carbamate (PubChem CID 110992749) has the molecular formula C15H30N4O2 and a molecular weight of 298.43 g/mol. Its IUPAC name is tert-butyl N-[3-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]propyl]carbamate
PubChem CID110992749
Molecular FormulaC15H30N4O2
Molecular Weight298.43 g/mol
Exact Mass298.24
IUPAC Nametert-butyl N-[3-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]propyl]carbamate
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NC1CCCC1
InChIInChI=1S/C15H30N4O2/c1-15(2,3)21-14(20)18-11-7-10-17-13(16-4)19-12-8-5-6-9-12/h12H,5-11H2,1-4H3,(H,18,20)(H2,16,17,19)
InChIKeyYJQVGAWWQODUGX-UHFFFAOYSA-N
XLogP2.01
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111140721
tert-butyl 3-[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466498
tert-butyl N-[3-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]propyl]-N-propan-2-ylcarbamate
CID 110992169
tert-butyl N-[3-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111396820
tert-butyl N-[3-[[N-[2-(cyclopropanecarbonylamino)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111886359
tert-butyl N-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 110987556
tert-butyl N-[4-[[N'-methyl-N-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]amino]cyclohexyl]carbamate
CID 111993223
tert-butyl N-[4-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]cyclohexyl]carbamate
CID 111994437
tert-butyl N-[3-[[(cyclohexylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 110959324
tert-butyl N-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]carbamate
CID 110992747
tert-butyl N-[1-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-3-methylbutan-2-yl]carbamate;hydroiodide
CID 111826573
tert-butyl N-[3-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]propyl]carbamate;hydroiodide
CID 111124266

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]propyl]carbamate (CID 110992749) is tert-butyl N-[3-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]propyl]carbamate is C/N=C(\NCCCNC(=O)OC(C)(C)C)NC1CCCC1.
What is the InChIKey of tert-butyl N-[3-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]propyl]carbamate?
The InChIKey is YJQVGAWWQODUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N4O2/c1-15(2,3)21-14(20)18-11-7-10-17-13(16-4)19-12-8-5-6-9-12/h12H,5-11H2,1-4H3,(H,18,20)(H2,16,17,19).
What are the key properties of tert-butyl N-[3-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]propyl]carbamate?
tert-butyl N-[3-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]propyl]carbamate has a molecular weight of 298.43 g/mol, XLogP of 2.01, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]propyl]carbamate is sourced from PubChem (CID 110992749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).