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

C25H35N5O — CID 111634345

IUPAC3-[2-[[N-ethyl-N'-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide
SMILESCCN/C(=N\CC(c1ccccc1)N1CCCC1)NCCc1cccc(C(=O)NC)c1
InChIInChI=1S/C25H35N5O/c1-3-27-25(28-15-14-20-10-9-13-22(18-20)24(31)26-2)29-19-23(30-16-7-8-17-30)21-11-5-4-6-12-21/h4-6,9-13,18,23H,3,7-8,14-17,19H2,1-2H3,(H,26,31)(H2,27,28,29)
InChIKeySZTYQQDOACZZCS-UHFFFAOYSA-N
MW421.59 g/mol
LogP2.98
Rot. Bonds9

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

3-[2-[[N-ethyl-N'-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide (PubChem CID 111634345) has the molecular formula C25H35N5O and a molecular weight of 421.59 g/mol. Its IUPAC name is 3-[2-[[N-ethyl-N'-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-[[N-ethyl-N'-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide
PubChem CID111634345
Molecular FormulaC25H35N5O
Molecular Weight421.59 g/mol
Exact Mass421.28
IUPAC Name3-[2-[[N-ethyl-N'-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide
SMILESCCN/C(=N\CC(c1ccccc1)N1CCCC1)NCCc1cccc(C(=O)NC)c1
InChIInChI=1S/C25H35N5O/c1-3-27-25(28-15-14-20-10-9-13-22(18-20)24(31)26-2)29-19-23(30-16-7-8-17-30)21-11-5-4-6-12-21/h4-6,9-13,18,23H,3,7-8,14-17,19H2,1-2H3,(H,26,31)(H2,27,28,29)
InChIKeySZTYQQDOACZZCS-UHFFFAOYSA-N
XLogP2.98
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 52.98
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-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111634185
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
1,3-diethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 110924778
3-[2-[[N'-[2-(2,3-dihydroindol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632091
3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111136027
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
N-[2-[[N-ethyl-N'-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111326122
3-[2-[[N'-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111987753
N-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]benzamide
CID 111291933

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-ethyl-N'-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide?
The IUPAC name of 3-[2-[[N-ethyl-N'-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide (CID 111634345) is 3-[2-[[N-ethyl-N'-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide.
What is the SMILES notation for 3-[2-[[N-ethyl-N'-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide?
The canonical SMILES for 3-[2-[[N-ethyl-N'-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide is CCN/C(=N\CC(c1ccccc1)N1CCCC1)NCCc1cccc(C(=O)NC)c1.
What is the InChIKey of 3-[2-[[N-ethyl-N'-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide?
The InChIKey is SZTYQQDOACZZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O/c1-3-27-25(28-15-14-20-10-9-13-22(18-20)24(31)26-2)29-19-23(30-16-7-8-17-30)21-11-5-4-6-12-21/h4-6,9-13,18,23H,3,7-8,14-17,19H2,1-2H3,(H,26,31)(H2,27,28,29).
What are the key properties of 3-[2-[[N-ethyl-N'-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide?
3-[2-[[N-ethyl-N'-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide has a molecular weight of 421.59 g/mol, XLogP of 2.98, 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-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide is sourced from PubChem (CID 111634345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).