N-methyl-3-[2-[[N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]carbamimidoyl]amino]ethyl]benzamide

C23H32N4O2 — CID 111632030

IUPACN-methyl-3-[2-[[N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(\NCCOc1ccc(C(C)C)cc1)NCCc1cccc(C(=O)NC)c1
InChIInChI=1S/C23H32N4O2/c1-17(2)19-8-10-21(11-9-19)29-15-14-27-23(25-4)26-13-12-18-6-5-7-20(16-18)22(28)24-3/h5-11,16-17H,12-15H2,1-4H3,(H,24,28)(H2,25,26,27)
InChIKeyYKGGUAAGQKXOJB-UHFFFAOYSA-N
MW396.54 g/mol
LogP2.96
Rot. Bonds9

About N-methyl-3-[2-[[N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]carbamimidoyl]amino]ethyl]benzamide

N-methyl-3-[2-[[N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]carbamimidoyl]amino]ethyl]benzamide (PubChem CID 111632030) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is N-methyl-3-[2-[[N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]carbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound NameN-methyl-3-[2-[[N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]carbamimidoyl]amino]ethyl]benzamide
PubChem CID111632030
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC NameN-methyl-3-[2-[[N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(\NCCOc1ccc(C(C)C)cc1)NCCc1cccc(C(=O)NC)c1
InChIInChI=1S/C23H32N4O2/c1-17(2)19-8-10-21(11-9-19)29-15-14-27-23(25-4)26-13-12-18-6-5-7-20(16-18)22(28)24-3/h5-11,16-17H,12-15H2,1-4H3,(H,24,28)(H2,25,26,27)
InChIKeyYKGGUAAGQKXOJB-UHFFFAOYSA-N
XLogP2.96
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-methyl-3-[2-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]ethyl]benzamide
CID 111631794
3-[2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632697
3-[2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632696
3-[2-[[N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632651
N-methyl-3-[2-[[N'-methyl-N-(2-naphthalen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111631991
methyl 2-methyl-3-[[N'-methyl-N-[2-[3-(methylcarbamoyl)phenyl]ethyl]carbamimidoyl]amino]propanoate
CID 111631562
N-methyl-3-[2-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]ethyl]benzamide
CID 111773376
N-methyl-3-[2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111631805
N,N-dimethyl-3-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111669879
3-[2-[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632638
3-[2-[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632782
3-[2-[[N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632454

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[2-[[N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]carbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of N-methyl-3-[2-[[N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]carbamimidoyl]amino]ethyl]benzamide (CID 111632030) is N-methyl-3-[2-[[N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]carbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for N-methyl-3-[2-[[N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]carbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for N-methyl-3-[2-[[N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]carbamimidoyl]amino]ethyl]benzamide is C/N=C(\NCCOc1ccc(C(C)C)cc1)NCCc1cccc(C(=O)NC)c1.
What is the InChIKey of N-methyl-3-[2-[[N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]carbamimidoyl]amino]ethyl]benzamide?
The InChIKey is YKGGUAAGQKXOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-17(2)19-8-10-21(11-9-19)29-15-14-27-23(25-4)26-13-12-18-6-5-7-20(16-18)22(28)24-3/h5-11,16-17H,12-15H2,1-4H3,(H,24,28)(H2,25,26,27).
What are the key properties of N-methyl-3-[2-[[N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]carbamimidoyl]amino]ethyl]benzamide?
N-methyl-3-[2-[[N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]carbamimidoyl]amino]ethyl]benzamide has a molecular weight of 396.54 g/mol, XLogP of 2.96, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[2-[[N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]carbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111632030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).