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

C22H37N5O — CID 111937319

IUPAC3-[[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
SMILESC/N=C(\NCc1cccc(C(=O)NC)c1)NCC(C(C)C)N1CCCCCC1
InChIInChI=1S/C22H37N5O/c1-17(2)20(27-12-7-5-6-8-13-27)16-26-22(24-4)25-15-18-10-9-11-19(14-18)21(28)23-3/h9-11,14,17,20H,5-8,12-13,15-16H2,1-4H3,(H,23,28)(H2,24,25,26)
InChIKeyUBDAVHGQRRGNRD-UHFFFAOYSA-N
MW387.57 g/mol
LogP2.61
Rot. Bonds7

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

3-[[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide (PubChem CID 111937319) has the molecular formula C22H37N5O and a molecular weight of 387.57 g/mol. Its IUPAC name is 3-[[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
PubChem CID111937319
Molecular FormulaC22H37N5O
Molecular Weight387.57 g/mol
Exact Mass387.30
IUPAC Name3-[[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
SMILESC/N=C(\NCc1cccc(C(=O)NC)c1)NCC(C(C)C)N1CCCCCC1
InChIInChI=1S/C22H37N5O/c1-17(2)20(27-12-7-5-6-8-13-27)16-26-22(24-4)25-15-18-10-9-11-19(14-18)21(28)23-3/h9-11,14,17,20H,5-8,12-13,15-16H2,1-4H3,(H,23,28)(H2,24,25,26)
InChIKeyUBDAVHGQRRGNRD-UHFFFAOYSA-N
XLogP2.61
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.57
LogP ≤ 52.61
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-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 111937084
3-[[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111936698
3-[2-[[N-(3-ethyl-2-pyrrolidin-1-ylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631518
4-[[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide
CID 111937041
4-[[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111937436
3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]-N-methylbenzamide;hydroiodide
CID 110952739
1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111937038
2-[3-[[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide
CID 111937285
N-methyl-3-[2-[[N'-methyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111632438
N-methyl-3-[[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111621753
1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111937302
3-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111232758

Frequently Asked Questions

What is the IUPAC name of 3-[[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide?
The IUPAC name of 3-[[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide (CID 111937319) is 3-[[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide.
What is the SMILES notation for 3-[[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide?
The canonical SMILES for 3-[[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide is C/N=C(\NCc1cccc(C(=O)NC)c1)NCC(C(C)C)N1CCCCCC1.
What is the InChIKey of 3-[[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide?
The InChIKey is UBDAVHGQRRGNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O/c1-17(2)20(27-12-7-5-6-8-13-27)16-26-22(24-4)25-15-18-10-9-11-19(14-18)21(28)23-3/h9-11,14,17,20H,5-8,12-13,15-16H2,1-4H3,(H,23,28)(H2,24,25,26).
What are the key properties of 3-[[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide?
3-[[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide has a molecular weight of 387.57 g/mol, XLogP of 2.61, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide is sourced from PubChem (CID 111937319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).