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

C19H32N4O3 — CID 111250461

IUPACethyl N-[1-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate
SMILESCCOC(=O)NC(CN/C(=N\C)NCc1cccc(OC)c1)CC(C)C
InChIInChI=1S/C19H32N4O3/c1-6-26-19(24)23-16(10-14(2)3)13-22-18(20-4)21-12-15-8-7-9-17(11-15)25-5/h7-9,11,14,16H,6,10,12-13H2,1-5H3,(H,23,24)(H2,20,21,22)
InChIKeyIUMUFBCHUZJEPM-UHFFFAOYSA-N
MW364.49 g/mol
LogP2.52
Rot. Bonds9

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

ethyl N-[1-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate (PubChem CID 111250461) has the molecular formula C19H32N4O3 and a molecular weight of 364.49 g/mol. Its IUPAC name is ethyl N-[1-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate
PubChem CID111250461
Molecular FormulaC19H32N4O3
Molecular Weight364.49 g/mol
Exact Mass364.25
IUPAC Nameethyl N-[1-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate
SMILESCCOC(=O)NC(CN/C(=N\C)NCc1cccc(OC)c1)CC(C)C
InChIInChI=1S/C19H32N4O3/c1-6-26-19(24)23-16(10-14(2)3)13-22-18(20-4)21-12-15-8-7-9-17(11-15)25-5/h7-9,11,14,16H,6,10,12-13H2,1-5H3,(H,23,24)(H2,20,21,22)
InChIKeyIUMUFBCHUZJEPM-UHFFFAOYSA-N
XLogP2.52
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-cyclopropyl-2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111829563
ethyl N-[4-methyl-1-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]pentan-2-yl]carbamate
CID 111360673
ethyl N-[1-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate
CID 111670384
N-[2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111250057
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylphenoxy)propyl]guanidine
CID 111788293
1-[(3-methoxyphenyl)methyl]-2-methyl-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine;hydroiodide
CID 111250168
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-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]pentan-2-yl]carbamate
CID 111675952
2-[3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111764291
1-[(3-methoxyphenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111203669
1-[(3-methoxyphenyl)methyl]-2-methyl-3-prop-2-ynylguanidine
CID 111250061
1-(3-ethoxypropyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111222977

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate?
The IUPAC name of ethyl N-[1-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate (CID 111250461) is ethyl N-[1-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[1-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate?
The canonical SMILES for ethyl N-[1-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate is CCOC(=O)NC(CN/C(=N\C)NCc1cccc(OC)c1)CC(C)C.
What is the InChIKey of ethyl N-[1-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate?
The InChIKey is IUMUFBCHUZJEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O3/c1-6-26-19(24)23-16(10-14(2)3)13-22-18(20-4)21-12-15-8-7-9-17(11-15)25-5/h7-9,11,14,16H,6,10,12-13H2,1-5H3,(H,23,24)(H2,20,21,22).
What are the key properties of ethyl N-[1-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate?
ethyl N-[1-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate has a molecular weight of 364.49 g/mol, XLogP of 2.52, 9 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-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate is sourced from PubChem (CID 111250461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).