3-[2-[[N-ethyl-N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide

C25H36N6O — CID 111669536

IUPAC3-[2-[[N-ethyl-N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
SMILESCCN/C(=N\Cc1ccnc(N2CCCCC2)c1)NCCc1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C25H36N6O/c1-4-26-25(28-14-11-20-9-8-10-22(17-20)24(32)30(2)3)29-19-21-12-13-27-23(18-21)31-15-6-5-7-16-31/h8-10,12-13,17-18H,4-7,11,14-16,19H2,1-3H3,(H2,26,28,29)
InChIKeyFQYAHVBKMZDICT-UHFFFAOYSA-N
MW436.60 g/mol
LogP3.07
Rot. Bonds8

About 3-[2-[[N-ethyl-N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide

3-[2-[[N-ethyl-N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide (PubChem CID 111669536) has the molecular formula C25H36N6O and a molecular weight of 436.60 g/mol. Its IUPAC name is 3-[2-[[N-ethyl-N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[2-[[N-ethyl-N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
PubChem CID111669536
Molecular FormulaC25H36N6O
Molecular Weight436.60 g/mol
Exact Mass436.30
IUPAC Name3-[2-[[N-ethyl-N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
SMILESCCN/C(=N\Cc1ccnc(N2CCCCC2)c1)NCCc1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C25H36N6O/c1-4-26-25(28-14-11-20-9-8-10-22(17-20)24(32)30(2)3)29-19-21-12-13-27-23(18-21)31-15-6-5-7-16-31/h8-10,12-13,17-18H,4-7,11,14-16,19H2,1-3H3,(H2,26,28,29)
InChIKeyFQYAHVBKMZDICT-UHFFFAOYSA-N
XLogP3.07
TPSA72.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 53.07
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-ethyl-N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669535
3-[2-[[N'-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111987753
3-[2-[[N-ethyl-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668444
3-[2-[[N'-[2-(azepan-1-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670699
3-[2-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668302
1-ethyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193075
N-[2-[[N'-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111998801
3-[2-[[N-ethyl-N'-[[3-(propylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668018
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111563747
1-ethyl-3-(2-piperidin-1-ylethyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111415651
2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-benzyl-3-ethylguanidine
CID 111546151
3-[2-[[N-ethyl-N'-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669693

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-ethyl-N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[2-[[N-ethyl-N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide (CID 111669536) is 3-[2-[[N-ethyl-N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[2-[[N-ethyl-N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[2-[[N-ethyl-N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide is CCN/C(=N\Cc1ccnc(N2CCCCC2)c1)NCCc1cccc(C(=O)N(C)C)c1.
What is the InChIKey of 3-[2-[[N-ethyl-N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The InChIKey is FQYAHVBKMZDICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O/c1-4-26-25(28-14-11-20-9-8-10-22(17-20)24(32)30(2)3)29-19-21-12-13-27-23(18-21)31-15-6-5-7-16-31/h8-10,12-13,17-18H,4-7,11,14-16,19H2,1-3H3,(H2,26,28,29).
What are the key properties of 3-[2-[[N-ethyl-N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
3-[2-[[N-ethyl-N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide has a molecular weight of 436.60 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-ethyl-N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 111669536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).