2-chloro-N-[2-[[N-ethyl-N'-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]benzamide

C22H36ClN5O2 — CID 111934875

IUPAC2-chloro-N-[2-[[N-ethyl-N'-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]benzamide
SMILESCCN/C(=N\CC(CC(C)C)N1CCOCC1)NCCNC(=O)c1ccccc1Cl
InChIInChI=1S/C22H36ClN5O2/c1-4-24-22(26-10-9-25-21(29)19-7-5-6-8-20(19)23)27-16-18(15-17(2)3)28-11-13-30-14-12-28/h5-8,17-18H,4,9-16H2,1-3H3,(H,25,29)(H2,24,26,27)
InChIKeyBIWDJBWQXFYXEH-UHFFFAOYSA-N
MW438.02 g/mol
LogP2.37
Rot. Bonds10

About 2-chloro-N-[2-[[N-ethyl-N'-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]benzamide

2-chloro-N-[2-[[N-ethyl-N'-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]benzamide (PubChem CID 111934875) has the molecular formula C22H36ClN5O2 and a molecular weight of 438.02 g/mol. Its IUPAC name is 2-chloro-N-[2-[[N-ethyl-N'-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[[N-ethyl-N'-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]benzamide
PubChem CID111934875
Molecular FormulaC22H36ClN5O2
Molecular Weight438.02 g/mol
Exact Mass437.26
IUPAC Name2-chloro-N-[2-[[N-ethyl-N'-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]benzamide
SMILESCCN/C(=N\CC(CC(C)C)N1CCOCC1)NCCNC(=O)c1ccccc1Cl
InChIInChI=1S/C22H36ClN5O2/c1-4-24-22(26-10-9-25-21(29)19-7-5-6-8-20(19)23)27-16-18(15-17(2)3)28-11-13-30-14-12-28/h5-8,17-18H,4,9-16H2,1-3H3,(H,25,29)(H2,24,26,27)
InChIKeyBIWDJBWQXFYXEH-UHFFFAOYSA-N
XLogP2.37
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.02
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111715205
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111665395
N-[2-[[N-ethyl-N'-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111935426
2-chloro-N-[2-[[N-ethyl-N'-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111314573
1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188064
N-[2-[[N-ethyl-N'-(2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111021180
1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-prop-2-ynylguanidine
CID 111848569
3,4-dichloro-N-[2-[[N-ethyl-N'-(2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide
CID 111020933
1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-sulfamoylethyl)guanidine;hydroiodide
CID 111935782
2-chloro-N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111008056
1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 111620942
1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111935563

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[[N-ethyl-N'-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of 2-chloro-N-[2-[[N-ethyl-N'-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]benzamide (CID 111934875) is 2-chloro-N-[2-[[N-ethyl-N'-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for 2-chloro-N-[2-[[N-ethyl-N'-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for 2-chloro-N-[2-[[N-ethyl-N'-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]benzamide is CCN/C(=N\CC(CC(C)C)N1CCOCC1)NCCNC(=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[2-[[N-ethyl-N'-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]benzamide?
The InChIKey is BIWDJBWQXFYXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36ClN5O2/c1-4-24-22(26-10-9-25-21(29)19-7-5-6-8-20(19)23)27-16-18(15-17(2)3)28-11-13-30-14-12-28/h5-8,17-18H,4,9-16H2,1-3H3,(H,25,29)(H2,24,26,27).
What are the key properties of 2-chloro-N-[2-[[N-ethyl-N'-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]benzamide?
2-chloro-N-[2-[[N-ethyl-N'-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]benzamide has a molecular weight of 438.02 g/mol, XLogP of 2.37, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[[N-ethyl-N'-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111934875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).