4-[[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide

C23H39N5O — CID 111937041

IUPAC4-[[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(CN/C(=N\C)NCC(C(C)C)N2CCCCCC2)cc1
InChIInChI=1S/C23H39N5O/c1-5-25-22(29)20-12-10-19(11-13-20)16-26-23(24-4)27-17-21(18(2)3)28-14-8-6-7-9-15-28/h10-13,18,21H,5-9,14-17H2,1-4H3,(H,25,29)(H2,24,26,27)
InChIKeyFQPUXBXOFMZVLD-UHFFFAOYSA-N
MW401.60 g/mol
LogP3.00
Rot. Bonds8

About 4-[[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide

4-[[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide (PubChem CID 111937041) has the molecular formula C23H39N5O and a molecular weight of 401.60 g/mol. Its IUPAC name is 4-[[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide.

Molecular Properties

Compound Name4-[[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide
PubChem CID111937041
Molecular FormulaC23H39N5O
Molecular Weight401.60 g/mol
Exact Mass401.32
IUPAC Name4-[[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(CN/C(=N\C)NCC(C(C)C)N2CCCCCC2)cc1
InChIInChI=1S/C23H39N5O/c1-5-25-22(29)20-12-10-19(11-13-20)16-26-23(24-4)27-17-21(18(2)3)28-14-8-6-7-9-15-28/h10-13,18,21H,5-9,14-17H2,1-4H3,(H,25,29)(H2,24,26,27)
InChIKeyFQPUXBXOFMZVLD-UHFFFAOYSA-N
XLogP3.00
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.60
LogP ≤ 53.00
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

4-[[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111937436
N-ethyl-4-[[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111410988
1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111937302
3-[[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111937319
1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111937296
3-[[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 111937084
4-[[[N-(3-ethyl-2-pyrrolidin-1-ylpentyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111873539
2-[3-[[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide
CID 111937285
N-ethyl-4-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111243370
4-[[[[[2-(azepan-1-yl)-3-methylbutyl]amino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111937154
N-ethyl-4-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111930174
N-ethyl-4-[[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111710931

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide?
The IUPAC name of 4-[[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide (CID 111937041) is 4-[[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide.
What is the SMILES notation for 4-[[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide?
The canonical SMILES for 4-[[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide is CCNC(=O)c1ccc(CN/C(=N\C)NCC(C(C)C)N2CCCCCC2)cc1.
What is the InChIKey of 4-[[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide?
The InChIKey is FQPUXBXOFMZVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O/c1-5-25-22(29)20-12-10-19(11-13-20)16-26-23(24-4)27-17-21(18(2)3)28-14-8-6-7-9-15-28/h10-13,18,21H,5-9,14-17H2,1-4H3,(H,25,29)(H2,24,26,27).
What are the key properties of 4-[[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide?
4-[[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide has a molecular weight of 401.60 g/mol, XLogP of 3.00, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide is sourced from PubChem (CID 111937041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).