3-[2-[[N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide

C26H34N6O — CID 111670568

IUPAC3-[2-[[N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
SMILESC/N=C(/NCCc1cccc(C(=O)N(C)C)c1)NCc1c(C)nn(Cc2ccccc2)c1C
InChIInChI=1S/C26H34N6O/c1-19-24(20(2)32(30-19)18-22-10-7-6-8-11-22)17-29-26(27-3)28-15-14-21-12-9-13-23(16-21)25(33)31(4)5/h6-13,16H,14-15,17-18H2,1-5H3,(H2,27,28,29)
InChIKeyNIHHASRRUOFDPK-UHFFFAOYSA-N
MW446.60 g/mol
LogP3.16
Rot. Bonds8

About 3-[2-[[N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide

3-[2-[[N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide (PubChem CID 111670568) has the molecular formula C26H34N6O and a molecular weight of 446.60 g/mol. Its IUPAC name is 3-[2-[[N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[2-[[N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
PubChem CID111670568
Molecular FormulaC26H34N6O
Molecular Weight446.60 g/mol
Exact Mass446.28
IUPAC Name3-[2-[[N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
SMILESC/N=C(/NCCc1cccc(C(=O)N(C)C)c1)NCc1c(C)nn(Cc2ccccc2)c1C
InChIInChI=1S/C26H34N6O/c1-19-24(20(2)32(30-19)18-22-10-7-6-8-11-22)17-29-26(27-3)28-15-14-21-12-9-13-23(16-21)25(33)31(4)5/h6-13,16H,14-15,17-18H2,1-5H3,(H2,27,28,29)
InChIKeyNIHHASRRUOFDPK-UHFFFAOYSA-N
XLogP3.16
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-N,N-dimethylbenzamide
CID 111668254
3-[2-[[N-[(1-benzylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669300
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2,3-dimethylguanidine
CID 110914086
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-[(6-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111668850
N,N-dimethyl-3-[2-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111668260
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-prop-2-ynylguanidine
CID 119149080
N,N-dimethyl-3-[2-[[N'-methyl-N-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111668622
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111406527
3-[2-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669914
N,N-dimethyl-3-[2-[[N'-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111668931
3-[2-[[N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670755

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[2-[[N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide (CID 111670568) is 3-[2-[[N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[2-[[N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[2-[[N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide is C/N=C(/NCCc1cccc(C(=O)N(C)C)c1)NCc1c(C)nn(Cc2ccccc2)c1C.
What is the InChIKey of 3-[2-[[N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The InChIKey is NIHHASRRUOFDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O/c1-19-24(20(2)32(30-19)18-22-10-7-6-8-11-22)17-29-26(27-3)28-15-14-21-12-9-13-23(16-21)25(33)31(4)5/h6-13,16H,14-15,17-18H2,1-5H3,(H2,27,28,29).
What are the key properties of 3-[2-[[N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
3-[2-[[N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide has a molecular weight of 446.60 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 111670568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).