N,N-diethyl-4-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide

C20H34N4O — CID 111161285

IUPACN,N-diethyl-4-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide
SMILESCCCCCCN/C(=N\C)NCc1ccc(C(=O)N(CC)CC)cc1
InChIInChI=1S/C20H34N4O/c1-5-8-9-10-15-22-20(21-4)23-16-17-11-13-18(14-12-17)19(25)24(6-2)7-3/h11-14H,5-10,15-16H2,1-4H3,(H2,21,22,23)
InChIKeyKRDDDSVGUUAJFU-UHFFFAOYSA-N
MW346.52 g/mol
LogP3.41
Rot. Bonds10

About N,N-diethyl-4-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide

N,N-diethyl-4-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide (PubChem CID 111161285) has the molecular formula C20H34N4O and a molecular weight of 346.52 g/mol. Its IUPAC name is N,N-diethyl-4-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide
PubChem CID111161285
Molecular FormulaC20H34N4O
Molecular Weight346.52 g/mol
Exact Mass346.27
IUPAC NameN,N-diethyl-4-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide
SMILESCCCCCCN/C(=N\C)NCc1ccc(C(=O)N(CC)CC)cc1
InChIInChI=1S/C20H34N4O/c1-5-8-9-10-15-22-20(21-4)23-16-17-11-13-18(14-12-17)19(25)24(6-2)7-3/h11-14H,5-10,15-16H2,1-4H3,(H2,21,22,23)
InChIKeyKRDDDSVGUUAJFU-UHFFFAOYSA-N
XLogP3.41
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

N,N-dimethyl-4-[[(N'-methyl-N-nonylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 111386192
N-ethyl-4-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide
CID 111161911
4-[[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide
CID 111692432
4-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111149451
N,N-diethyl-4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111406922
4-[[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide
CID 111649548
4-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide;hydroiodide
CID 111325431
4-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide;hydroiodide
CID 111248658
N,N-diethyl-4-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzamide
CID 111179369
N,N-diethyl-4-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111890457
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111161874
N,N-diethyl-4-[[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide
CID 111940325

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide?
The IUPAC name of N,N-diethyl-4-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide (CID 111161285) is N,N-diethyl-4-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide.
What is the SMILES notation for N,N-diethyl-4-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide?
The canonical SMILES for N,N-diethyl-4-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide is CCCCCCN/C(=N\C)NCc1ccc(C(=O)N(CC)CC)cc1.
What is the InChIKey of N,N-diethyl-4-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide?
The InChIKey is KRDDDSVGUUAJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O/c1-5-8-9-10-15-22-20(21-4)23-16-17-11-13-18(14-12-17)19(25)24(6-2)7-3/h11-14H,5-10,15-16H2,1-4H3,(H2,21,22,23).
What are the key properties of N,N-diethyl-4-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide?
N,N-diethyl-4-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide has a molecular weight of 346.52 g/mol, XLogP of 3.41, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide is sourced from PubChem (CID 111161285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).