N-methyl-3-[2-[[N'-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)carbamimidoyl]amino]ethyl]benzamide

C23H30N4O — CID 111632014

IUPACN-methyl-3-[2-[[N'-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(\NCCc1cccc(C(=O)NC)c1)NCC1CCCc2ccccc21
InChIInChI=1S/C23H30N4O/c1-24-22(28)19-10-5-7-17(15-19)13-14-26-23(25-2)27-16-20-11-6-9-18-8-3-4-12-21(18)20/h3-5,7-8,10,12,15,20H,6,9,11,13-14,16H2,1-2H3,(H,24,28)(H2,25,26,27)
InChIKeyMIEOEJJVGMTVML-UHFFFAOYSA-N
MW378.52 g/mol
LogP2.87
Rot. Bonds6

About N-methyl-3-[2-[[N'-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)carbamimidoyl]amino]ethyl]benzamide

N-methyl-3-[2-[[N'-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)carbamimidoyl]amino]ethyl]benzamide (PubChem CID 111632014) has the molecular formula C23H30N4O and a molecular weight of 378.52 g/mol. Its IUPAC name is N-methyl-3-[2-[[N'-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)carbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound NameN-methyl-3-[2-[[N'-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)carbamimidoyl]amino]ethyl]benzamide
PubChem CID111632014
Molecular FormulaC23H30N4O
Molecular Weight378.52 g/mol
Exact Mass378.24
IUPAC NameN-methyl-3-[2-[[N'-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(\NCCc1cccc(C(=O)NC)c1)NCC1CCCc2ccccc21
InChIInChI=1S/C23H30N4O/c1-24-22(28)19-10-5-7-17(15-19)13-14-26-23(25-2)27-16-20-11-6-9-18-8-3-4-12-21(18)20/h3-5,7-8,10,12,15,20H,6,9,11,13-14,16H2,1-2H3,(H,24,28)(H2,25,26,27)
InChIKeyMIEOEJJVGMTVML-UHFFFAOYSA-N
XLogP2.87
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 52.87
H-Bond Donors ≤ 53
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

3-[2-[[N-(cyclooctylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111631775
3-[2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111771281
3-[2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632441
3-[2-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634112
1-(cyclopropylmethyl)-2-methyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)guanidine
CID 111870531
1-(3-methoxypropyl)-2-methyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)guanidine
CID 110975219
3-[2-[[N-[2-[cyclohexyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633299
N-methyl-3-[2-[[N'-methyl-N-(2-naphthalen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111631991
3-[2-[[N-[3-[benzyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111633862
N-methyl-3-[2-[[N'-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111634288
3-[2-[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632638
N-methyl-3-[2-[[N'-methyl-N-(2-naphthalen-1-ylethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111634598

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[2-[[N'-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)carbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of N-methyl-3-[2-[[N'-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)carbamimidoyl]amino]ethyl]benzamide (CID 111632014) is N-methyl-3-[2-[[N'-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)carbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for N-methyl-3-[2-[[N'-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)carbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for N-methyl-3-[2-[[N'-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)carbamimidoyl]amino]ethyl]benzamide is C/N=C(\NCCc1cccc(C(=O)NC)c1)NCC1CCCc2ccccc21.
What is the InChIKey of N-methyl-3-[2-[[N'-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)carbamimidoyl]amino]ethyl]benzamide?
The InChIKey is MIEOEJJVGMTVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O/c1-24-22(28)19-10-5-7-17(15-19)13-14-26-23(25-2)27-16-20-11-6-9-18-8-3-4-12-21(18)20/h3-5,7-8,10,12,15,20H,6,9,11,13-14,16H2,1-2H3,(H,24,28)(H2,25,26,27).
What are the key properties of N-methyl-3-[2-[[N'-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)carbamimidoyl]amino]ethyl]benzamide?
N-methyl-3-[2-[[N'-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)carbamimidoyl]amino]ethyl]benzamide has a molecular weight of 378.52 g/mol, XLogP of 2.87, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[2-[[N'-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)carbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111632014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).