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

C19H32N4O2 — CID 111360673

IUPACethyl N-[4-methyl-1-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]pentan-2-yl]carbamate
SMILESCCOC(=O)NC(CN/C(=N\C)NCc1ccccc1C)CC(C)C
InChIInChI=1S/C19H32N4O2/c1-6-25-19(24)23-17(11-14(2)3)13-22-18(20-5)21-12-16-10-8-7-9-15(16)4/h7-10,14,17H,6,11-13H2,1-5H3,(H,23,24)(H2,20,21,22)
InChIKeyWKMDUFGDFKXSRB-UHFFFAOYSA-N
MW348.49 g/mol
LogP2.82
Rot. Bonds8

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

ethyl N-[4-methyl-1-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]pentan-2-yl]carbamate (PubChem CID 111360673) has the molecular formula C19H32N4O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is ethyl N-[4-methyl-1-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]pentan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-methyl-1-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]pentan-2-yl]carbamate
PubChem CID111360673
Molecular FormulaC19H32N4O2
Molecular Weight348.49 g/mol
Exact Mass348.25
IUPAC Nameethyl N-[4-methyl-1-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]pentan-2-yl]carbamate
SMILESCCOC(=O)NC(CN/C(=N\C)NCc1ccccc1C)CC(C)C
InChIInChI=1S/C19H32N4O2/c1-6-25-19(24)23-17(11-14(2)3)13-22-18(20-5)21-12-16-10-8-7-9-15(16)4/h7-10,14,17H,6,11-13H2,1-5H3,(H,23,24)(H2,20,21,22)
InChIKeyWKMDUFGDFKXSRB-UHFFFAOYSA-N
XLogP2.82
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 52.82
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-[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-(1-phenylethyl)carbamimidoyl]amino]pentan-2-yl]carbamate;hydroiodide
CID 110949833
ethyl N-[1-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate
CID 111250461
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-N-pentylcarbamimidoyl)amino]pentan-2-yl]carbamate
CID 111128443
ethyl N-[1-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate
CID 111239853
ethyl N-[(2S)-1-[(2-fluorobenzoyl)amino]-4-methylpentan-2-yl]carbamate
CID 38929483
ethyl N-[(2S)-1-[(2-methoxybenzoyl)amino]-4-methylpentan-2-yl]carbamate
CID 38929569
ethyl N-[4-methyl-1-[[2-[(2-phenylacetyl)amino]acetyl]amino]pentan-2-yl]carbamate
CID 55654735
1-ethyl-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 66863219
2-methyl-1-[(2-methylphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111225502
ethyl N-[4-methyl-1-[(2-nitrobenzoyl)amino]pentan-2-yl]carbamate
CID 46432668

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-methyl-1-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]pentan-2-yl]carbamate?
The IUPAC name of ethyl N-[4-methyl-1-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]pentan-2-yl]carbamate (CID 111360673) is ethyl N-[4-methyl-1-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]pentan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[4-methyl-1-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]pentan-2-yl]carbamate?
The canonical SMILES for ethyl N-[4-methyl-1-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]pentan-2-yl]carbamate is CCOC(=O)NC(CN/C(=N\C)NCc1ccccc1C)CC(C)C.
What is the InChIKey of ethyl N-[4-methyl-1-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]pentan-2-yl]carbamate?
The InChIKey is WKMDUFGDFKXSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2/c1-6-25-19(24)23-17(11-14(2)3)13-22-18(20-5)21-12-16-10-8-7-9-15(16)4/h7-10,14,17H,6,11-13H2,1-5H3,(H,23,24)(H2,20,21,22).
What are the key properties of ethyl N-[4-methyl-1-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]pentan-2-yl]carbamate?
ethyl N-[4-methyl-1-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]pentan-2-yl]carbamate has a molecular weight of 348.49 g/mol, XLogP of 2.82, 8 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-[(2-methylphenyl)methyl]carbamimidoyl]amino]pentan-2-yl]carbamate is sourced from PubChem (CID 111360673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).