3-[2-[[N-ethyl-N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide

C24H31N7O — CID 111669978

IUPAC3-[2-[[N-ethyl-N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
SMILESCCN/C(=N\Cc1ccc(-n2ccnc2C)nc1)NCCc1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C24H31N7O/c1-5-25-24(27-12-11-19-7-6-8-21(15-19)23(32)30(3)4)29-17-20-9-10-22(28-16-20)31-14-13-26-18(31)2/h6-10,13-16H,5,11-12,17H2,1-4H3,(H2,25,27,29)
InChIKeyHBOIHWUKQBROLV-UHFFFAOYSA-N
MW433.56 g/mol
LogP2.58
Rot. Bonds8

About 3-[2-[[N-ethyl-N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide

3-[2-[[N-ethyl-N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide (PubChem CID 111669978) has the molecular formula C24H31N7O and a molecular weight of 433.56 g/mol. Its IUPAC name is 3-[2-[[N-ethyl-N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[2-[[N-ethyl-N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
PubChem CID111669978
Molecular FormulaC24H31N7O
Molecular Weight433.56 g/mol
Exact Mass433.26
IUPAC Name3-[2-[[N-ethyl-N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
SMILESCCN/C(=N\Cc1ccc(-n2ccnc2C)nc1)NCCc1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C24H31N7O/c1-5-25-24(27-12-11-19-7-6-8-21(15-19)23(32)30(3)4)29-17-20-9-10-22(28-16-20)31-14-13-26-18(31)2/h6-10,13-16H,5,11-12,17H2,1-4H3,(H2,25,27,29)
InChIKeyHBOIHWUKQBROLV-UHFFFAOYSA-N
XLogP2.58
TPSA87.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669693
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 111563170
3-[2-[[N'-[[4-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669203
3-[2-[[N'-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111670130
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111363020
3-[2-[[N-ethyl-N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669536
3-[2-[[N-ethyl-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668444
3-[2-[[N-ethyl-N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669535
3-[2-[[N-ethyl-N'-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670113
1-ethyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111906077
1-ethyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471642
3-[2-[[N-ethyl-N'-[[3-(propylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668018

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-ethyl-N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[2-[[N-ethyl-N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide (CID 111669978) is 3-[2-[[N-ethyl-N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[2-[[N-ethyl-N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[2-[[N-ethyl-N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide is CCN/C(=N\Cc1ccc(-n2ccnc2C)nc1)NCCc1cccc(C(=O)N(C)C)c1.
What is the InChIKey of 3-[2-[[N-ethyl-N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The InChIKey is HBOIHWUKQBROLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O/c1-5-25-24(27-12-11-19-7-6-8-21(15-19)23(32)30(3)4)29-17-20-9-10-22(28-16-20)31-14-13-26-18(31)2/h6-10,13-16H,5,11-12,17H2,1-4H3,(H2,25,27,29).
What are the key properties of 3-[2-[[N-ethyl-N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
3-[2-[[N-ethyl-N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide has a molecular weight of 433.56 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-ethyl-N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 111669978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).