3-[2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide

C25H33N5O2 — CID 111668340

IUPAC3-[2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
SMILESCCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NCCc1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C25H33N5O2/c1-4-26-25(27-15-14-19-7-5-8-21(17-19)24(32)29(2)3)28-18-20-10-12-22(13-11-20)30-16-6-9-23(30)31/h5,7-8,10-13,17H,4,6,9,14-16,18H2,1-3H3,(H2,26,27,28)
InChIKeyXIKXFACRHDULIQ-UHFFFAOYSA-N
MW435.57 g/mol
LogP2.81
Rot. Bonds8

About 3-[2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide

3-[2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide (PubChem CID 111668340) has the molecular formula C25H33N5O2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 3-[2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
PubChem CID111668340
Molecular FormulaC25H33N5O2
Molecular Weight435.57 g/mol
Exact Mass435.26
IUPAC Name3-[2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
SMILESCCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NCCc1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C25H33N5O2/c1-4-26-25(27-15-14-19-7-5-8-21(17-19)24(32)29(2)3)28-18-20-10-12-22(13-11-20)30-16-6-9-23(30)31/h5,7-8,10-13,17H,4,6,9,14-16,18H2,1-3H3,(H2,26,27,28)
InChIKeyXIKXFACRHDULIQ-UHFFFAOYSA-N
XLogP2.81
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 52.81
H-Bond Donors ≤ 52
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,N-dimethyl-3-[2-[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111668338
3-[2-[[N-ethyl-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668444
3-[2-[[N'-[[4-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669203
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111213185
1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(3-phenylpropyl)guanidine
CID 111198560
1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111787575
N-[2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
CID 111412497
1-butyl-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111151756
3-[2-[[N-ethyl-N'-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111670122
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111355002
1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111413634
1-tert-butyl-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 110966358

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide (CID 111668340) is 3-[2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide is CCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NCCc1cccc(C(=O)N(C)C)c1.
What is the InChIKey of 3-[2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The InChIKey is XIKXFACRHDULIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O2/c1-4-26-25(27-15-14-19-7-5-8-21(17-19)24(32)29(2)3)28-18-20-10-12-22(13-11-20)30-16-6-9-23(30)31/h5,7-8,10-13,17H,4,6,9,14-16,18H2,1-3H3,(H2,26,27,28).
What are the key properties of 3-[2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
3-[2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide has a molecular weight of 435.57 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 111668340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).