3-[2-[[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide

C25H33N5O2 — CID 111632154

IUPAC3-[2-[[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
SMILESCCN/C(=N\Cc1cccc(CN2CCCC2=O)c1)NCCc1cccc(C(=O)NC)c1
InChIInChI=1S/C25H33N5O2/c1-3-27-25(28-13-12-19-7-5-10-22(16-19)24(32)26-2)29-17-20-8-4-9-21(15-20)18-30-14-6-11-23(30)31/h4-5,7-10,15-16H,3,6,11-14,17-18H2,1-2H3,(H,26,32)(H2,27,28,29)
InChIKeyVSMZGRKERJYOPV-UHFFFAOYSA-N
MW435.57 g/mol
LogP2.47
Rot. Bonds9

About 3-[2-[[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide

3-[2-[[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide (PubChem CID 111632154) has the molecular formula C25H33N5O2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 3-[2-[[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-[[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
PubChem CID111632154
Molecular FormulaC25H33N5O2
Molecular Weight435.57 g/mol
Exact Mass435.26
IUPAC Name3-[2-[[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
SMILESCCN/C(=N\Cc1cccc(CN2CCCC2=O)c1)NCCc1cccc(C(=O)NC)c1
InChIInChI=1S/C25H33N5O2/c1-3-27-25(28-13-12-19-7-5-10-22(16-19)24(32)26-2)29-17-20-8-4-9-21(15-20)18-30-14-6-11-23(30)31/h4-5,7-10,15-16H,3,6,11-14,17-18H2,1-2H3,(H,26,32)(H2,27,28,29)
InChIKeyVSMZGRKERJYOPV-UHFFFAOYSA-N
XLogP2.47
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 52.47
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'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632153
1,3-diethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110915316
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111362017
N-[2-[[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927820
3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111136027
3-[2-[[N'-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631728
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111339715
1-ethyl-3-(4-methylsulfanylbutyl)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111627599
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111339714
3-[[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111416912
3-[2-[[N'-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111987753
3-[2-[[N-ethyl-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632407

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide?
The IUPAC name of 3-[2-[[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide (CID 111632154) is 3-[2-[[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide.
What is the SMILES notation for 3-[2-[[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide?
The canonical SMILES for 3-[2-[[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide is CCN/C(=N\Cc1cccc(CN2CCCC2=O)c1)NCCc1cccc(C(=O)NC)c1.
What is the InChIKey of 3-[2-[[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide?
The InChIKey is VSMZGRKERJYOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O2/c1-3-27-25(28-13-12-19-7-5-10-22(16-19)24(32)26-2)29-17-20-8-4-9-21(15-20)18-30-14-6-11-23(30)31/h4-5,7-10,15-16H,3,6,11-14,17-18H2,1-2H3,(H,26,32)(H2,27,28,29).
What are the key properties of 3-[2-[[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide?
3-[2-[[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide has a molecular weight of 435.57 g/mol, XLogP of 2.47, 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'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide is sourced from PubChem (CID 111632154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).