3-[2-[[N-ethyl-N'-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide

C26H37N5O — CID 111634185

IUPAC3-[2-[[N-ethyl-N'-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
SMILESCCN/C(=N\CC(c1ccc(C)cc1)N1CCCC1)NCCc1cccc(C(=O)NC)c1
InChIInChI=1S/C26H37N5O/c1-4-28-26(29-15-14-21-8-7-9-23(18-21)25(32)27-3)30-19-24(31-16-5-6-17-31)22-12-10-20(2)11-13-22/h7-13,18,24H,4-6,14-17,19H2,1-3H3,(H,27,32)(H2,28,29,30)
InChIKeyGVXBIXPGOAIYJW-UHFFFAOYSA-N
MW435.62 g/mol
LogP3.29
Rot. Bonds9

About 3-[2-[[N-ethyl-N'-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide

3-[2-[[N-ethyl-N'-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide (PubChem CID 111634185) has the molecular formula C26H37N5O and a molecular weight of 435.62 g/mol. Its IUPAC name is 3-[2-[[N-ethyl-N'-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-[[N-ethyl-N'-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
PubChem CID111634185
Molecular FormulaC26H37N5O
Molecular Weight435.62 g/mol
Exact Mass435.30
IUPAC Name3-[2-[[N-ethyl-N'-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
SMILESCCN/C(=N\CC(c1ccc(C)cc1)N1CCCC1)NCCc1cccc(C(=O)NC)c1
InChIInChI=1S/C26H37N5O/c1-4-28-26(29-15-14-21-8-7-9-23(18-21)25(32)27-3)30-19-24(31-16-5-6-17-31)22-12-10-20(2)11-13-22/h7-13,18,24H,4-6,14-17,19H2,1-3H3,(H,27,32)(H2,28,29,30)
InChIKeyGVXBIXPGOAIYJW-UHFFFAOYSA-N
XLogP3.29
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.62
LogP ≤ 53.29
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

3-[2-[[N-ethyl-N'-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111634345
3-[2-[[N-ethyl-N'-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111670116
3-[2-[[N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633215
3-[2-[[N'-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111987753
3-[2-[[N-ethyl-N'-(3-ethyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111634129
3-[2-[[N'-[2-(diethylamino)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111634011
3-[2-[[N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632103
3-[2-[[N'-[2-(2,3-dihydroindol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632091
3-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111986820
3-[2-[[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111987294
3-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670635
1,3-diethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 110924778

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-ethyl-N'-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide?
The IUPAC name of 3-[2-[[N-ethyl-N'-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide (CID 111634185) is 3-[2-[[N-ethyl-N'-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide.
What is the SMILES notation for 3-[2-[[N-ethyl-N'-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide?
The canonical SMILES for 3-[2-[[N-ethyl-N'-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide is CCN/C(=N\CC(c1ccc(C)cc1)N1CCCC1)NCCc1cccc(C(=O)NC)c1.
What is the InChIKey of 3-[2-[[N-ethyl-N'-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide?
The InChIKey is GVXBIXPGOAIYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O/c1-4-28-26(29-15-14-21-8-7-9-23(18-21)25(32)27-3)30-19-24(31-16-5-6-17-31)22-12-10-20(2)11-13-22/h7-13,18,24H,4-6,14-17,19H2,1-3H3,(H,27,32)(H2,28,29,30).
What are the key properties of 3-[2-[[N-ethyl-N'-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide?
3-[2-[[N-ethyl-N'-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide has a molecular weight of 435.62 g/mol, XLogP of 3.29, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-ethyl-N'-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide is sourced from PubChem (CID 111634185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).