N-[3-[[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide

C25H36N6O — CID 111330678

IUPACN-[3-[[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
SMILESCCN(CCN/C(=N\C)NCc1cccc(NC(=O)N2CCCC2)c1)c1cccc(C)c1
InChIInChI=1S/C25H36N6O/c1-4-30(23-12-7-9-20(2)17-23)16-13-27-24(26-3)28-19-21-10-8-11-22(18-21)29-25(32)31-14-5-6-15-31/h7-12,17-18H,4-6,13-16,19H2,1-3H3,(H,29,32)(H2,26,27,28)
InChIKeyZJPGERDMIUPLPI-UHFFFAOYSA-N
MW436.60 g/mol
LogP3.81
Rot. Bonds8

About N-[3-[[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide

N-[3-[[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide (PubChem CID 111330678) has the molecular formula C25H36N6O and a molecular weight of 436.60 g/mol. Its IUPAC name is N-[3-[[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
PubChem CID111330678
Molecular FormulaC25H36N6O
Molecular Weight436.60 g/mol
Exact Mass436.30
IUPAC NameN-[3-[[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
SMILESCCN(CCN/C(=N\C)NCc1cccc(NC(=O)N2CCCC2)c1)c1cccc(C)c1
InChIInChI=1S/C25H36N6O/c1-4-30(23-12-7-9-20(2)17-23)16-13-27-24(26-3)28-19-21-10-8-11-22(18-21)29-25(32)31-14-5-6-15-31/h7-12,17-18H,4-6,13-16,19H2,1-3H3,(H,29,32)(H2,26,27,28)
InChIKeyZJPGERDMIUPLPI-UHFFFAOYSA-N
XLogP3.81
TPSA72.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 53.81
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

N-[3-[[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111390070
N-[3-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111899803
N-[3-[[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 110942874
N-[3-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111199240
1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111330599
N-[3-[[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111006754
N-[3-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111405111
N-[3-[[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111897564
N-[3-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 109468800
1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
CID 111967534
N-[3-[[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111311135
1-[2-(N-ethyl-3-methylanilino)ethyl]-3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111765994

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[3-[[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide (CID 111330678) is N-[3-[[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[3-[[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[3-[[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide is CCN(CCN/C(=N\C)NCc1cccc(NC(=O)N2CCCC2)c1)c1cccc(C)c1.
What is the InChIKey of N-[3-[[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide?
The InChIKey is ZJPGERDMIUPLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O/c1-4-30(23-12-7-9-20(2)17-23)16-13-27-24(26-3)28-19-21-10-8-11-22(18-21)29-25(32)31-14-5-6-15-31/h7-12,17-18H,4-6,13-16,19H2,1-3H3,(H,29,32)(H2,26,27,28).
What are the key properties of N-[3-[[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide?
N-[3-[[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 436.60 g/mol, XLogP of 3.81, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 111330678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).