ethyl N-[1-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate

C18H38N4O3 — CID 111239853

IUPACethyl N-[1-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate
SMILESCCCCOCCCN/C(=N\C)NCC(CC(C)C)NC(=O)OCC
InChIInChI=1S/C18H38N4O3/c1-6-8-11-24-12-9-10-20-17(19-5)21-14-16(13-15(3)4)22-18(23)25-7-2/h15-16H,6-14H2,1-5H3,(H,22,23)(H2,19,20,21)
InChIKeyJVAVZRGAHPZJEQ-UHFFFAOYSA-N
MW358.53 g/mol
LogP2.52
Rot. Bonds13

About ethyl N-[1-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate

ethyl N-[1-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate (PubChem CID 111239853) has the molecular formula C18H38N4O3 and a molecular weight of 358.53 g/mol. Its IUPAC name is ethyl N-[1-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate
PubChem CID111239853
Molecular FormulaC18H38N4O3
Molecular Weight358.53 g/mol
Exact Mass358.29
IUPAC Nameethyl N-[1-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate
SMILESCCCCOCCCN/C(=N\C)NCC(CC(C)C)NC(=O)OCC
InChIInChI=1S/C18H38N4O3/c1-6-8-11-24-12-9-10-20-17(19-5)21-14-16(13-15(3)4)22-18(23)25-7-2/h15-16H,6-14H2,1-5H3,(H,22,23)(H2,19,20,21)
InChIKeyJVAVZRGAHPZJEQ-UHFFFAOYSA-N
XLogP2.52
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 52.52
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

ethyl N-[4-methyl-1-[(N'-methyl-N-pentylcarbamimidoyl)amino]pentan-2-yl]carbamate
CID 111128443
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-[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate
CID 111946207
ethyl N-[1-cyclopropyl-2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111831888
1-(3-butoxypropyl)-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111240887
1-(3-butoxypropyl)-3-(2-ethoxyethyl)-2-methylguanidine
CID 111239303
1-butan-2-yl-3-(3-butoxypropyl)-2-methylguanidine
CID 110944688
1-(3-butoxypropyl)-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111239728

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate?
The IUPAC name of ethyl N-[1-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate (CID 111239853) is ethyl N-[1-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[1-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate?
The canonical SMILES for ethyl N-[1-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate is CCCCOCCCN/C(=N\C)NCC(CC(C)C)NC(=O)OCC.
What is the InChIKey of ethyl N-[1-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate?
The InChIKey is JVAVZRGAHPZJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N4O3/c1-6-8-11-24-12-9-10-20-17(19-5)21-14-16(13-15(3)4)22-18(23)25-7-2/h15-16H,6-14H2,1-5H3,(H,22,23)(H2,19,20,21).
What are the key properties of ethyl N-[1-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate?
ethyl N-[1-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate has a molecular weight of 358.53 g/mol, XLogP of 2.52, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate is sourced from PubChem (CID 111239853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).