N,N-diethyl-4-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzamide

C18H30N4O — CID 111179369

IUPACN,N-diethyl-4-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzamide
SMILESCCN(CC)C(=O)c1ccc(CN/C(=N/C)NCC(C)C)cc1
InChIInChI=1S/C18H30N4O/c1-6-22(7-2)17(23)16-10-8-15(9-11-16)13-21-18(19-5)20-12-14(3)4/h8-11,14H,6-7,12-13H2,1-5H3,(H2,19,20,21)
InChIKeyKNMZEUYMXXUKTJ-UHFFFAOYSA-N
MW318.47 g/mol
LogP2.49
Rot. Bonds7

About N,N-diethyl-4-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzamide

N,N-diethyl-4-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzamide (PubChem CID 111179369) has the molecular formula C18H30N4O and a molecular weight of 318.47 g/mol. Its IUPAC name is N,N-diethyl-4-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzamide
PubChem CID111179369
Molecular FormulaC18H30N4O
Molecular Weight318.47 g/mol
Exact Mass318.24
IUPAC NameN,N-diethyl-4-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzamide
SMILESCCN(CC)C(=O)c1ccc(CN/C(=N/C)NCC(C)C)cc1
InChIInChI=1S/C18H30N4O/c1-6-22(7-2)17(23)16-10-8-15(9-11-16)13-21-18(19-5)20-12-14(3)4/h8-11,14H,6-7,12-13H2,1-5H3,(H2,19,20,21)
InChIKeyKNMZEUYMXXUKTJ-UHFFFAOYSA-N
XLogP2.49
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

N,N-diethyl-4-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111890457
N,N-diethyl-4-[[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide
CID 111940325
4-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide;hydroiodide
CID 111248658
ethyl 4-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzoate
CID 111179975
4-[[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide
CID 111692432
N,N-diethyl-4-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 110979598
N,N-diethyl-4-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide
CID 111161285
N-butyl-4-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzamide
CID 111179509
4-[[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide
CID 111718590
4-[[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide
CID 111649548
4-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111890351
N,N-diethyl-4-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 110967511

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzamide?
The IUPAC name of N,N-diethyl-4-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzamide (CID 111179369) is N,N-diethyl-4-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for N,N-diethyl-4-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for N,N-diethyl-4-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzamide is CCN(CC)C(=O)c1ccc(CN/C(=N/C)NCC(C)C)cc1.
What is the InChIKey of N,N-diethyl-4-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzamide?
The InChIKey is KNMZEUYMXXUKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O/c1-6-22(7-2)17(23)16-10-8-15(9-11-16)13-21-18(19-5)20-12-14(3)4/h8-11,14H,6-7,12-13H2,1-5H3,(H2,19,20,21).
What are the key properties of N,N-diethyl-4-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzamide?
N,N-diethyl-4-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzamide has a molecular weight of 318.47 g/mol, XLogP of 2.49, 7 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'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111179369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).