tert-butyl N-[3-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]propyl]-N-propan-2-ylcarbamate

C18H36N4O2 — CID 110992169

IUPACtert-butyl N-[3-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]propyl]-N-propan-2-ylcarbamate
SMILESC/N=C(\NCCCN(C(=O)OC(C)(C)C)C(C)C)NC1CCCC1
InChIInChI=1S/C18H36N4O2/c1-14(2)22(17(23)24-18(3,4)5)13-9-12-20-16(19-6)21-15-10-7-8-11-15/h14-15H,7-13H2,1-6H3,(H2,19,20,21)
InChIKeyPUAGPWBDVKEBDC-UHFFFAOYSA-N
MW340.51 g/mol
LogP3.13
Rot. Bonds6

About tert-butyl N-[3-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]propyl]-N-propan-2-ylcarbamate

tert-butyl N-[3-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]propyl]-N-propan-2-ylcarbamate (PubChem CID 110992169) has the molecular formula C18H36N4O2 and a molecular weight of 340.51 g/mol. Its IUPAC name is tert-butyl N-[3-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]propyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]propyl]-N-propan-2-ylcarbamate
PubChem CID110992169
Molecular FormulaC18H36N4O2
Molecular Weight340.51 g/mol
Exact Mass340.28
IUPAC Nametert-butyl N-[3-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]propyl]-N-propan-2-ylcarbamate
SMILESC/N=C(\NCCCN(C(=O)OC(C)(C)C)C(C)C)NC1CCCC1
InChIInChI=1S/C18H36N4O2/c1-14(2)22(17(23)24-18(3,4)5)13-9-12-20-16(19-6)21-15-10-7-8-11-15/h14-15H,7-13H2,1-6H3,(H2,19,20,21)
InChIKeyPUAGPWBDVKEBDC-UHFFFAOYSA-N
XLogP3.13
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.51
LogP ≤ 53.13
H-Bond Donors ≤ 52
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-cyclopropyl-N'-methylcarbamimidoyl)amino]propyl]-N-propan-2-ylcarbamate;hydroiodide
CID 110936782
tert-butyl N-[3-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide
CID 111019380
tert-butyl N-[3-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]propyl]carbamate
CID 110992749
tert-butyl N-[3-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]propyl]-N-propan-2-ylcarbamate
CID 110942088
tert-butyl N-[4-[[N'-methyl-N-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]amino]cyclohexyl]carbamate
CID 111993223
tert-butyl N-methyl-N-[2-[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]ethyl]carbamate
CID 111256095
tert-butyl N-ethyl-N-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]carbamate
CID 111318584
N-cyclopentyl-3-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111692610
1-cyclohexyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine
CID 110959303
1-cyclohexyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine
CID 110958537
tert-butyl N-[3-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]-2-methylpropyl]-N-methylcarbamate
CID 111117828
1-cyclohexyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 110958536

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]propyl]-N-propan-2-ylcarbamate?
The IUPAC name of tert-butyl N-[3-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]propyl]-N-propan-2-ylcarbamate (CID 110992169) is tert-butyl N-[3-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]propyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]propyl]-N-propan-2-ylcarbamate?
The canonical SMILES for tert-butyl N-[3-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]propyl]-N-propan-2-ylcarbamate is C/N=C(\NCCCN(C(=O)OC(C)(C)C)C(C)C)NC1CCCC1.
What is the InChIKey of tert-butyl N-[3-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]propyl]-N-propan-2-ylcarbamate?
The InChIKey is PUAGPWBDVKEBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N4O2/c1-14(2)22(17(23)24-18(3,4)5)13-9-12-20-16(19-6)21-15-10-7-8-11-15/h14-15H,7-13H2,1-6H3,(H2,19,20,21).
What are the key properties of tert-butyl N-[3-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]propyl]-N-propan-2-ylcarbamate?
tert-butyl N-[3-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]propyl]-N-propan-2-ylcarbamate has a molecular weight of 340.51 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 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]-N-propan-2-ylcarbamate is sourced from PubChem (CID 110992169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).