ethyl N-[4-methyl-1-[(N'-methyl-N-pentylcarbamimidoyl)amino]pentan-2-yl]carbamate

C16H34N4O2 — CID 111128443

IUPACethyl N-[4-methyl-1-[(N'-methyl-N-pentylcarbamimidoyl)amino]pentan-2-yl]carbamate
SMILESCCCCCN/C(=N\C)NCC(CC(C)C)NC(=O)OCC
InChIInChI=1S/C16H34N4O2/c1-6-8-9-10-18-15(17-5)19-12-14(11-13(3)4)20-16(21)22-7-2/h13-14H,6-12H2,1-5H3,(H,20,21)(H2,17,18,19)
InChIKeyLQOJLCKOQLFYPA-UHFFFAOYSA-N
MW314.47 g/mol
LogP2.50
Rot. Bonds10

About ethyl N-[4-methyl-1-[(N'-methyl-N-pentylcarbamimidoyl)amino]pentan-2-yl]carbamate

ethyl N-[4-methyl-1-[(N'-methyl-N-pentylcarbamimidoyl)amino]pentan-2-yl]carbamate (PubChem CID 111128443) has the molecular formula C16H34N4O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is ethyl N-[4-methyl-1-[(N'-methyl-N-pentylcarbamimidoyl)amino]pentan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-methyl-1-[(N'-methyl-N-pentylcarbamimidoyl)amino]pentan-2-yl]carbamate
PubChem CID111128443
Molecular FormulaC16H34N4O2
Molecular Weight314.47 g/mol
Exact Mass314.27
IUPAC Nameethyl N-[4-methyl-1-[(N'-methyl-N-pentylcarbamimidoyl)amino]pentan-2-yl]carbamate
SMILESCCCCCN/C(=N\C)NCC(CC(C)C)NC(=O)OCC
InChIInChI=1S/C16H34N4O2/c1-6-8-9-10-18-15(17-5)19-12-14(11-13(3)4)20-16(21)22-7-2/h13-14H,6-12H2,1-5H3,(H,20,21)(H2,17,18,19)
InChIKeyLQOJLCKOQLFYPA-UHFFFAOYSA-N
XLogP2.50
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 52.50
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

ethyl N-[1-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate
CID 111239853
ethyl N-[1-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-4-methylpentan-2-yl]carbamate
CID 110945688
ethyl N-[4-methyl-1-[[N'-methyl-N-(2-methylcyclopropyl)carbamimidoyl]amino]pentan-2-yl]carbamate;hydroiodide
CID 111962336
ethyl N-[4-methyl-1-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]pentan-2-yl]carbamate
CID 111360673
ethyl N-[4-methyl-1-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]pentan-2-yl]carbamate;hydroiodide
CID 110949833
ethyl N-[4-methyl-1-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]pentan-2-yl]carbamate;hydroiodide
CID 111192989
ethyl N-[1-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate
CID 111670384
ethyl N-[4-methyl-1-[[N'-(2-methylpropyl)carbamimidoyl]amino]pentan-2-yl]carbamate
CID 111069550
ethyl N-[1-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 111865741
ethyl N-[4-methyl-1-[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]pentan-2-yl]carbamate
CID 111675952
ethyl N-[4-methyl-1-[[N'-(2-methylpropyl)carbamimidoyl]amino]pentan-2-yl]carbamate;hydroiodide
CID 111069549
ethyl N-[1-[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate
CID 111946207

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-methyl-1-[(N'-methyl-N-pentylcarbamimidoyl)amino]pentan-2-yl]carbamate?
The IUPAC name of ethyl N-[4-methyl-1-[(N'-methyl-N-pentylcarbamimidoyl)amino]pentan-2-yl]carbamate (CID 111128443) is ethyl N-[4-methyl-1-[(N'-methyl-N-pentylcarbamimidoyl)amino]pentan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[4-methyl-1-[(N'-methyl-N-pentylcarbamimidoyl)amino]pentan-2-yl]carbamate?
The canonical SMILES for ethyl N-[4-methyl-1-[(N'-methyl-N-pentylcarbamimidoyl)amino]pentan-2-yl]carbamate is CCCCCN/C(=N\C)NCC(CC(C)C)NC(=O)OCC.
What is the InChIKey of ethyl N-[4-methyl-1-[(N'-methyl-N-pentylcarbamimidoyl)amino]pentan-2-yl]carbamate?
The InChIKey is LQOJLCKOQLFYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O2/c1-6-8-9-10-18-15(17-5)19-12-14(11-13(3)4)20-16(21)22-7-2/h13-14H,6-12H2,1-5H3,(H,20,21)(H2,17,18,19).
What are the key properties of ethyl N-[4-methyl-1-[(N'-methyl-N-pentylcarbamimidoyl)amino]pentan-2-yl]carbamate?
ethyl N-[4-methyl-1-[(N'-methyl-N-pentylcarbamimidoyl)amino]pentan-2-yl]carbamate has a molecular weight of 314.47 g/mol, XLogP of 2.50, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-methyl-1-[(N'-methyl-N-pentylcarbamimidoyl)amino]pentan-2-yl]carbamate is sourced from PubChem (CID 111128443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).