N,N-dimethyl-3-[2-[[N'-methyl-N-[(6-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]ethyl]benzamide

C20H27N5O — CID 111668850

IUPACN,N-dimethyl-3-[2-[[N'-methyl-N-[(6-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(/NCCc1cccc(C(=O)N(C)C)c1)NCc1cccc(C)n1
InChIInChI=1S/C20H27N5O/c1-15-7-5-10-18(24-15)14-23-20(21-2)22-12-11-16-8-6-9-17(13-16)19(26)25(3)4/h5-10,13H,11-12,14H2,1-4H3,(H2,21,22,23)
InChIKeyFEOJJASWQPVDFX-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.00
Rot. Bonds6

About N,N-dimethyl-3-[2-[[N'-methyl-N-[(6-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]ethyl]benzamide

N,N-dimethyl-3-[2-[[N'-methyl-N-[(6-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]ethyl]benzamide (PubChem CID 111668850) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is N,N-dimethyl-3-[2-[[N'-methyl-N-[(6-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[2-[[N'-methyl-N-[(6-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]ethyl]benzamide
PubChem CID111668850
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC NameN,N-dimethyl-3-[2-[[N'-methyl-N-[(6-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(/NCCc1cccc(C(=O)N(C)C)c1)NCc1cccc(C)n1
InChIInChI=1S/C20H27N5O/c1-15-7-5-10-18(24-15)14-23-20(21-2)22-12-11-16-8-6-9-17(13-16)19(26)25(3)4/h5-10,13H,11-12,14H2,1-4H3,(H2,21,22,23)
InChIKeyFEOJJASWQPVDFX-UHFFFAOYSA-N
XLogP2.00
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-dimethyl-3-[2-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111668260
3-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-N,N-dimethylbenzamide
CID 111668254
N,N-dimethyl-3-[2-[[N'-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]carbamimidoyl]amino]ethyl]benzamide
CID 111670832
N,N-dimethyl-3-[2-[[N'-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111668971
3-[2-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669914
3-[2-[[N-[(4-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111670382
N,N-dimethyl-3-[2-[[N'-methyl-N-(quinolin-8-ylmethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111670774
3-[2-[[N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 109404098
3-[2-[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668232
N,N-dimethyl-3-[2-[[N'-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111668924
3-[2-[[N-[[2-(dimethylamino)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111670686
3-[2-[[N-[[4-(diethylaminomethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670571

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[2-[[N'-methyl-N-[(6-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of N,N-dimethyl-3-[2-[[N'-methyl-N-[(6-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]ethyl]benzamide (CID 111668850) is N,N-dimethyl-3-[2-[[N'-methyl-N-[(6-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for N,N-dimethyl-3-[2-[[N'-methyl-N-[(6-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for N,N-dimethyl-3-[2-[[N'-methyl-N-[(6-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]ethyl]benzamide is C/N=C(/NCCc1cccc(C(=O)N(C)C)c1)NCc1cccc(C)n1.
What is the InChIKey of N,N-dimethyl-3-[2-[[N'-methyl-N-[(6-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]ethyl]benzamide?
The InChIKey is FEOJJASWQPVDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O/c1-15-7-5-10-18(24-15)14-23-20(21-2)22-12-11-16-8-6-9-17(13-16)19(26)25(3)4/h5-10,13H,11-12,14H2,1-4H3,(H2,21,22,23).
What are the key properties of N,N-dimethyl-3-[2-[[N'-methyl-N-[(6-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]ethyl]benzamide?
N,N-dimethyl-3-[2-[[N'-methyl-N-[(6-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]ethyl]benzamide has a molecular weight of 353.47 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[2-[[N'-methyl-N-[(6-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111668850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).