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

C15H32N4O2 — CID 110945688

IUPACethyl N-[1-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-4-methylpentan-2-yl]carbamate
SMILESCCOC(=O)NC(CN/C(=N/C)NC(C)CC)CC(C)C
InChIInChI=1S/C15H32N4O2/c1-7-12(5)18-14(16-6)17-10-13(9-11(3)4)19-15(20)21-8-2/h11-13H,7-10H2,1-6H3,(H,19,20)(H2,16,17,18)
InChIKeyYTABXOOARMWWPO-UHFFFAOYSA-N
MW300.45 g/mol
LogP2.11
Rot. Bonds8

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

ethyl N-[1-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-4-methylpentan-2-yl]carbamate (PubChem CID 110945688) has the molecular formula C15H32N4O2 and a molecular weight of 300.45 g/mol. Its IUPAC name is ethyl N-[1-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-4-methylpentan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-4-methylpentan-2-yl]carbamate
PubChem CID110945688
Molecular FormulaC15H32N4O2
Molecular Weight300.45 g/mol
Exact Mass300.25
IUPAC Nameethyl N-[1-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-4-methylpentan-2-yl]carbamate
SMILESCCOC(=O)NC(CN/C(=N/C)NC(C)CC)CC(C)C
InChIInChI=1S/C15H32N4O2/c1-7-12(5)18-14(16-6)17-10-13(9-11(3)4)19-15(20)21-8-2/h11-13H,7-10H2,1-6H3,(H,19,20)(H2,16,17,18)
InChIKeyYTABXOOARMWWPO-UHFFFAOYSA-N
XLogP2.11
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[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-methylcyclopropyl)carbamimidoyl]amino]pentan-2-yl]carbamate;hydroiodide
CID 111962336
ethyl N-[1-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate
CID 111239853
ethyl N-[4-methyl-1-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]pentan-2-yl]carbamate
CID 111360673
ethyl N-[1-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]-4-methylpentan-2-yl]carbamate
CID 111738314
ethyl N-[4-methyl-1-[[N'-(2-methylpropyl)carbamimidoyl]amino]pentan-2-yl]carbamate
CID 111069550
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-[4-methyl-1-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]pentan-2-yl]carbamate;hydroiodide
CID 111192989
ethyl N-[4-methyl-1-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]pentan-2-yl]carbamate;hydroiodide
CID 109377550
ethyl N-[1-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 111865741

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-4-methylpentan-2-yl]carbamate?
The IUPAC name of ethyl N-[1-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-4-methylpentan-2-yl]carbamate (CID 110945688) is ethyl N-[1-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-4-methylpentan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[1-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-4-methylpentan-2-yl]carbamate?
The canonical SMILES for ethyl N-[1-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-4-methylpentan-2-yl]carbamate is CCOC(=O)NC(CN/C(=N/C)NC(C)CC)CC(C)C.
What is the InChIKey of ethyl N-[1-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-4-methylpentan-2-yl]carbamate?
The InChIKey is YTABXOOARMWWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N4O2/c1-7-12(5)18-14(16-6)17-10-13(9-11(3)4)19-15(20)21-8-2/h11-13H,7-10H2,1-6H3,(H,19,20)(H2,16,17,18).
What are the key properties of ethyl N-[1-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-4-methylpentan-2-yl]carbamate?
ethyl N-[1-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-4-methylpentan-2-yl]carbamate has a molecular weight of 300.45 g/mol, XLogP of 2.11, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-4-methylpentan-2-yl]carbamate is sourced from PubChem (CID 110945688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).