3-[2-[[N-(3-ethyl-2-pyrrolidin-1-ylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide

C23H39N5O — CID 111631518

IUPAC3-[2-[[N-(3-ethyl-2-pyrrolidin-1-ylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
SMILESCCC(CC)C(CN/C(=N\C)NCCc1cccc(C(=O)NC)c1)N1CCCC1
InChIInChI=1S/C23H39N5O/c1-5-19(6-2)21(28-14-7-8-15-28)17-27-23(25-4)26-13-12-18-10-9-11-20(16-18)22(29)24-3/h9-11,16,19,21H,5-8,12-15,17H2,1-4H3,(H,24,29)(H2,25,26,27)
InChIKeyUDPMIYBCHVEWIP-UHFFFAOYSA-N
MW401.60 g/mol
LogP2.65
Rot. Bonds10

About 3-[2-[[N-(3-ethyl-2-pyrrolidin-1-ylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide

3-[2-[[N-(3-ethyl-2-pyrrolidin-1-ylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide (PubChem CID 111631518) has the molecular formula C23H39N5O and a molecular weight of 401.60 g/mol. Its IUPAC name is 3-[2-[[N-(3-ethyl-2-pyrrolidin-1-ylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-[[N-(3-ethyl-2-pyrrolidin-1-ylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
PubChem CID111631518
Molecular FormulaC23H39N5O
Molecular Weight401.60 g/mol
Exact Mass401.32
IUPAC Name3-[2-[[N-(3-ethyl-2-pyrrolidin-1-ylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
SMILESCCC(CC)C(CN/C(=N\C)NCCc1cccc(C(=O)NC)c1)N1CCCC1
InChIInChI=1S/C23H39N5O/c1-5-19(6-2)21(28-14-7-8-15-28)17-27-23(25-4)26-13-12-18-10-9-11-20(16-18)22(29)24-3/h9-11,16,19,21H,5-8,12-15,17H2,1-4H3,(H,24,29)(H2,25,26,27)
InChIKeyUDPMIYBCHVEWIP-UHFFFAOYSA-N
XLogP2.65
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.60
LogP ≤ 52.65
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-[[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111936698
N-methyl-3-[2-[[N'-methyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111632438
3-[[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111937319
3-[2-[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632678
N-methyl-3-[2-[[N'-methyl-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]ethyl]benzamide
CID 111632711
3-[2-[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632679
N-methyl-3-[2-[(N'-methyl-N-pentylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
CID 111633886
3-[2-[[N-ethyl-N'-(3-ethyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111634129
3-[2-[[N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111987330
3-[2-[[N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631862
1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613236
methyl 2-methyl-3-[[N'-methyl-N-[2-[3-(methylcarbamoyl)phenyl]ethyl]carbamimidoyl]amino]propanoate
CID 111631562

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-(3-ethyl-2-pyrrolidin-1-ylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide?
The IUPAC name of 3-[2-[[N-(3-ethyl-2-pyrrolidin-1-ylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide (CID 111631518) is 3-[2-[[N-(3-ethyl-2-pyrrolidin-1-ylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide.
What is the SMILES notation for 3-[2-[[N-(3-ethyl-2-pyrrolidin-1-ylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide?
The canonical SMILES for 3-[2-[[N-(3-ethyl-2-pyrrolidin-1-ylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide is CCC(CC)C(CN/C(=N\C)NCCc1cccc(C(=O)NC)c1)N1CCCC1.
What is the InChIKey of 3-[2-[[N-(3-ethyl-2-pyrrolidin-1-ylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide?
The InChIKey is UDPMIYBCHVEWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O/c1-5-19(6-2)21(28-14-7-8-15-28)17-27-23(25-4)26-13-12-18-10-9-11-20(16-18)22(29)24-3/h9-11,16,19,21H,5-8,12-15,17H2,1-4H3,(H,24,29)(H2,25,26,27).
What are the key properties of 3-[2-[[N-(3-ethyl-2-pyrrolidin-1-ylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide?
3-[2-[[N-(3-ethyl-2-pyrrolidin-1-ylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide has a molecular weight of 401.60 g/mol, XLogP of 2.65, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-(3-ethyl-2-pyrrolidin-1-ylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide is sourced from PubChem (CID 111631518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).