3-[2-[[N-ethyl-N'-(3-ethyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide

C24H41N5O2 — CID 111634129

IUPAC3-[2-[[N-ethyl-N'-(3-ethyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide
SMILESCCN/C(=N\CC(C(CC)CC)N1CCOCC1)NCCc1cccc(C(=O)NC)c1
InChIInChI=1S/C24H41N5O2/c1-5-20(6-2)22(29-13-15-31-16-14-29)18-28-24(26-7-3)27-12-11-19-9-8-10-21(17-19)23(30)25-4/h8-10,17,20,22H,5-7,11-16,18H2,1-4H3,(H,25,30)(H2,26,27,28)
InChIKeyQUWHZQPGQGZPKL-UHFFFAOYSA-N
MW431.63 g/mol
LogP2.28
Rot. Bonds11

About 3-[2-[[N-ethyl-N'-(3-ethyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide

3-[2-[[N-ethyl-N'-(3-ethyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide (PubChem CID 111634129) has the molecular formula C24H41N5O2 and a molecular weight of 431.63 g/mol. Its IUPAC name is 3-[2-[[N-ethyl-N'-(3-ethyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-[[N-ethyl-N'-(3-ethyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide
PubChem CID111634129
Molecular FormulaC24H41N5O2
Molecular Weight431.63 g/mol
Exact Mass431.33
IUPAC Name3-[2-[[N-ethyl-N'-(3-ethyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide
SMILESCCN/C(=N\CC(C(CC)CC)N1CCOCC1)NCCc1cccc(C(=O)NC)c1
InChIInChI=1S/C24H41N5O2/c1-5-20(6-2)22(29-13-15-31-16-14-29)18-28-24(26-7-3)27-12-11-19-9-8-10-21(17-19)23(30)25-4/h8-10,17,20,22H,5-7,11-16,18H2,1-4H3,(H,25,30)(H2,26,27,28)
InChIKeyQUWHZQPGQGZPKL-UHFFFAOYSA-N
XLogP2.28
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.63
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[2-[[N-ethyl-N'-(3-ethyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111936667
3-[2-[[N-ethyl-N'-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111634345
3-[2-[[N-ethyl-N'-[(2-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111631711
3-[2-[[N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633215
3-[2-[[N-(3-ethyl-2-pyrrolidin-1-ylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631518
3-[2-[[N-ethyl-N'-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111634185
3-[[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111936698
3-[2-[[N'-[2-(diethylamino)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111634011
3-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111987974
3-[2-[[N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632103
3-[2-[[N-ethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111633206
1-ethyl-3-[2-(3-methoxyphenyl)ethyl]-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111931642

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-ethyl-N'-(3-ethyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide?
The IUPAC name of 3-[2-[[N-ethyl-N'-(3-ethyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide (CID 111634129) is 3-[2-[[N-ethyl-N'-(3-ethyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide.
What is the SMILES notation for 3-[2-[[N-ethyl-N'-(3-ethyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide?
The canonical SMILES for 3-[2-[[N-ethyl-N'-(3-ethyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide is CCN/C(=N\CC(C(CC)CC)N1CCOCC1)NCCc1cccc(C(=O)NC)c1.
What is the InChIKey of 3-[2-[[N-ethyl-N'-(3-ethyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide?
The InChIKey is QUWHZQPGQGZPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N5O2/c1-5-20(6-2)22(29-13-15-31-16-14-29)18-28-24(26-7-3)27-12-11-19-9-8-10-21(17-19)23(30)25-4/h8-10,17,20,22H,5-7,11-16,18H2,1-4H3,(H,25,30)(H2,26,27,28).
What are the key properties of 3-[2-[[N-ethyl-N'-(3-ethyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide?
3-[2-[[N-ethyl-N'-(3-ethyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide has a molecular weight of 431.63 g/mol, XLogP of 2.28, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-ethyl-N'-(3-ethyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide is sourced from PubChem (CID 111634129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).