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

C18H30N4O — CID 111161911

IUPACN-ethyl-4-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide
SMILESCCCCCCN/C(=N\C)NCc1ccc(C(=O)NCC)cc1
InChIInChI=1S/C18H30N4O/c1-4-6-7-8-13-21-18(19-3)22-14-15-9-11-16(12-10-15)17(23)20-5-2/h9-12H,4-8,13-14H2,1-3H3,(H,20,23)(H2,19,21,22)
InChIKeyMCYBIEBKQLRPDQ-UHFFFAOYSA-N
MW318.47 g/mol
LogP2.68
Rot. Bonds9

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

N-ethyl-4-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide (PubChem CID 111161911) has the molecular formula C18H30N4O and a molecular weight of 318.47 g/mol. Its IUPAC name is N-ethyl-4-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide.

Molecular Properties

Compound NameN-ethyl-4-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide
PubChem CID111161911
Molecular FormulaC18H30N4O
Molecular Weight318.47 g/mol
Exact Mass318.24
IUPAC NameN-ethyl-4-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide
SMILESCCCCCCN/C(=N\C)NCc1ccc(C(=O)NCC)cc1
InChIInChI=1S/C18H30N4O/c1-4-6-7-8-13-21-18(19-3)22-14-15-9-11-16(12-10-15)17(23)20-5-2/h9-12H,4-8,13-14H2,1-3H3,(H,20,23)(H2,19,21,22)
InChIKeyMCYBIEBKQLRPDQ-UHFFFAOYSA-N
XLogP2.68
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 52.68
H-Bond Donors ≤ 53
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-ethyl-4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]benzamide
CID 111628536
N-butyl-4-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 111227694
N,N-dimethyl-4-[[(N'-methyl-N-nonylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 111386192
N,N-diethyl-4-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide
CID 111161285
N-butyl-4-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111232783
N-ethyl-4-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111243370
N-ethyl-4-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111230883
N-butyl-4-[[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111943456
N-butyl-4-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzamide
CID 111179509
N-ethyl-4-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111228691
tert-butyl N-[3-[[N-[[4-(butylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111887005
4-[[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-butylbenzamide;hydroiodide
CID 111693121

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide?
The IUPAC name of N-ethyl-4-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide (CID 111161911) is N-ethyl-4-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide.
What is the SMILES notation for N-ethyl-4-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide?
The canonical SMILES for N-ethyl-4-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide is CCCCCCN/C(=N\C)NCc1ccc(C(=O)NCC)cc1.
What is the InChIKey of N-ethyl-4-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide?
The InChIKey is MCYBIEBKQLRPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O/c1-4-6-7-8-13-21-18(19-3)22-14-15-9-11-16(12-10-15)17(23)20-5-2/h9-12H,4-8,13-14H2,1-3H3,(H,20,23)(H2,19,21,22).
What are the key properties of N-ethyl-4-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide?
N-ethyl-4-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide has a molecular weight of 318.47 g/mol, XLogP of 2.68, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide is sourced from PubChem (CID 111161911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).