ethyl 4-[N'-methyl-N-[3-(N-methylanilino)propyl]carbamimidoyl]piperazine-1-carboxylate

C19H31N5O2 — CID 111163448

IUPACethyl 4-[N'-methyl-N-[3-(N-methylanilino)propyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C(=N/C)NCCCN(C)c2ccccc2)CC1
InChIInChI=1S/C19H31N5O2/c1-4-26-19(25)24-15-13-23(14-16-24)18(20-2)21-11-8-12-22(3)17-9-6-5-7-10-17/h5-7,9-10H,4,8,11-16H2,1-3H3,(H,20,21)
InChIKeyIUVUUDMSYUHOPH-UHFFFAOYSA-N
MW361.49 g/mol
LogP1.86
Rot. Bonds6

About ethyl 4-[N'-methyl-N-[3-(N-methylanilino)propyl]carbamimidoyl]piperazine-1-carboxylate

ethyl 4-[N'-methyl-N-[3-(N-methylanilino)propyl]carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111163448) has the molecular formula C19H31N5O2 and a molecular weight of 361.49 g/mol. Its IUPAC name is ethyl 4-[N'-methyl-N-[3-(N-methylanilino)propyl]carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[N'-methyl-N-[3-(N-methylanilino)propyl]carbamimidoyl]piperazine-1-carboxylate
PubChem CID111163448
Molecular FormulaC19H31N5O2
Molecular Weight361.49 g/mol
Exact Mass361.25
IUPAC Nameethyl 4-[N'-methyl-N-[3-(N-methylanilino)propyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C(=N/C)NCCCN(C)c2ccccc2)CC1
InChIInChI=1S/C19H31N5O2/c1-4-26-19(25)24-15-13-23(14-16-24)18(20-2)21-11-8-12-22(3)17-9-6-5-7-10-17/h5-7,9-10H,4,8,11-16H2,1-3H3,(H,20,21)
InChIKeyIUVUUDMSYUHOPH-UHFFFAOYSA-N
XLogP1.86
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 51.86
H-Bond Donors ≤ 51
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 4-[N-[7-(dimethylamino)heptyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111164025
ethyl 4-[[N'-methyl-N-[2-(N-methylanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329164
N'-methyl-N-[3-(N-methylanilino)propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111221297
ethyl 1-[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111155642
ethyl 4-[N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111164177
ethyl 4-[N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164176
ethyl 4-[N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111164791
2-(4-acetylpiperazin-1-yl)-N-[3-(N-methylanilino)propyl]acetamide
CID 25344786
ethyl 4-[N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111162834
ethyl 4-[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111164189
3-(methoxymethyl)-N'-methyl-N-[3-(N-methylanilino)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111737384
N-[3-(N-methylanilino)propyl]pentanamide
CID 78799629

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N'-methyl-N-[3-(N-methylanilino)propyl]carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[N'-methyl-N-[3-(N-methylanilino)propyl]carbamimidoyl]piperazine-1-carboxylate (CID 111163448) is ethyl 4-[N'-methyl-N-[3-(N-methylanilino)propyl]carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[N'-methyl-N-[3-(N-methylanilino)propyl]carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[N'-methyl-N-[3-(N-methylanilino)propyl]carbamimidoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(/C(=N/C)NCCCN(C)c2ccccc2)CC1.
What is the InChIKey of ethyl 4-[N'-methyl-N-[3-(N-methylanilino)propyl]carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is IUVUUDMSYUHOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O2/c1-4-26-19(25)24-15-13-23(14-16-24)18(20-2)21-11-8-12-22(3)17-9-6-5-7-10-17/h5-7,9-10H,4,8,11-16H2,1-3H3,(H,20,21).
What are the key properties of ethyl 4-[N'-methyl-N-[3-(N-methylanilino)propyl]carbamimidoyl]piperazine-1-carboxylate?
ethyl 4-[N'-methyl-N-[3-(N-methylanilino)propyl]carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 361.49 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N'-methyl-N-[3-(N-methylanilino)propyl]carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111163448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).