4-[[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide;hydroiodide

C27H40IN5O — CID 110985335

IUPAC4-[[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(CC)CC)cc1)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C27H39N5O.HI/c1-4-28-27(29-20-22-12-14-24(15-13-22)26(33)32(5-2)6-3)30-25-16-18-31(19-17-25)21-23-10-8-7-9-11-23;/h7-15,25H,4-6,16-21H2,1-3H3,(H2,28,29,30);1H
InChIKeyVLFBEHXPGHSKCI-UHFFFAOYSA-N
MW577.56 g/mol
LogP4.51
Rot. Bonds9

About 4-[[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide;hydroiodide

4-[[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide;hydroiodide (PubChem CID 110985335) has the molecular formula C27H40IN5O and a molecular weight of 577.56 g/mol. Its IUPAC name is 4-[[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide;hydroiodide
PubChem CID110985335
Molecular FormulaC27H40IN5O
Molecular Weight577.56 g/mol
Exact Mass577.23
IUPAC Name4-[[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(CC)CC)cc1)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C27H39N5O.HI/c1-4-28-27(29-20-22-12-14-24(15-13-22)26(33)32(5-2)6-3)30-25-16-18-31(19-17-25)21-23-10-8-7-9-11-23;/h7-15,25H,4-6,16-21H2,1-3H3,(H2,28,29,30);1H
InChIKeyVLFBEHXPGHSKCI-UHFFFAOYSA-N
XLogP4.51
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.56
LogP ≤ 54.51
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 110987589
2-[[N'-benzyl-N-(1-benzylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110954255
1-(1-benzylpiperidin-4-yl)-2-[2-(diethylamino)ethyl]-3-ethylguanidine;hydroiodide
CID 110986373
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 110987540
1-(1-benzylpiperidin-4-yl)-2-[2-(diethylsulfamoyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111548912
1-cyclopropyl-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 110989243
1-(1-benzylpiperidin-4-yl)-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-ethylguanidine
CID 110985956
1-(1-benzylpiperidin-4-yl)-2-[(4-ethoxy-3-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111548868
2-[[N-(1-benzylpiperidin-4-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111231946
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 110986763
1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111760306
1-(1-benzylpiperidin-4-yl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethylguanidine;hydroiodide
CID 110987029

Frequently Asked Questions

What is the IUPAC name of 4-[[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide;hydroiodide?
The IUPAC name of 4-[[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide;hydroiodide (CID 110985335) is 4-[[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide;hydroiodide?
The canonical SMILES for 4-[[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)N(CC)CC)cc1)NC1CCN(Cc2ccccc2)CC1.I.
What is the InChIKey of 4-[[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide;hydroiodide?
The InChIKey is VLFBEHXPGHSKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O.HI/c1-4-28-27(29-20-22-12-14-24(15-13-22)26(33)32(5-2)6-3)30-25-16-18-31(19-17-25)21-23-10-8-7-9-11-23;/h7-15,25H,4-6,16-21H2,1-3H3,(H2,28,29,30);1H.
What are the key properties of 4-[[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide;hydroiodide?
4-[[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide;hydroiodide has a molecular weight of 577.56 g/mol, XLogP of 4.51, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide;hydroiodide is sourced from PubChem (CID 110985335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).