3-[2-[[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide

C25H43IN6O — CID 111987294

IUPAC3-[2-[[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\CC1(N2CCCCC2)CCN(C)CC1)NCCc1cccc(C(=O)NC)c1.I
InChIInChI=1S/C25H42N6O.HI/c1-4-27-24(28-14-11-21-9-8-10-22(19-21)23(32)26-2)29-20-25(12-17-30(3)18-13-25)31-15-6-5-7-16-31;/h8-10,19H,4-7,11-18,20H2,1-3H3,(H,26,32)(H2,27,28,29);1H
InChIKeyZJCJNRKVJXRLTA-UHFFFAOYSA-N
MW570.56 g/mol
LogP2.71
Rot. Bonds8

About 3-[2-[[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide

3-[2-[[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide (PubChem CID 111987294) has the molecular formula C25H43IN6O and a molecular weight of 570.56 g/mol. Its IUPAC name is 3-[2-[[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[2-[[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
PubChem CID111987294
Molecular FormulaC25H43IN6O
Molecular Weight570.56 g/mol
Exact Mass570.25
IUPAC Name3-[2-[[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\CC1(N2CCCCC2)CCN(C)CC1)NCCc1cccc(C(=O)NC)c1.I
InChIInChI=1S/C25H42N6O.HI/c1-4-27-24(28-14-11-21-9-8-10-22(19-21)23(32)26-2)29-20-25(12-17-30(3)18-13-25)31-15-6-5-7-16-31;/h8-10,19H,4-7,11-18,20H2,1-3H3,(H,26,32)(H2,27,28,29);1H
InChIKeyZJCJNRKVJXRLTA-UHFFFAOYSA-N
XLogP2.71
TPSA72.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.56
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

3-[[[ethylamino-[(1-piperidin-1-ylcyclohexyl)methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111292290
3-[2-[[N-ethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111633206
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111497360
3-[2-[[N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632103
3-[2-[[N-ethyl-N'-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111634135
3-[2-[[N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111634519
3-[2-[[N-ethyl-N'-[2-(1-methylpiperidin-4-yl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631946
3-[2-[[N-ethyl-N'-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111634345
3-[[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111416912
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111988080
3-[2-[[N-ethyl-N'-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111634185
3-[[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111324457

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The IUPAC name of 3-[2-[[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide (CID 111987294) is 3-[2-[[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide.
What is the SMILES notation for 3-[2-[[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The canonical SMILES for 3-[2-[[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide is CCN/C(=N\CC1(N2CCCCC2)CCN(C)CC1)NCCc1cccc(C(=O)NC)c1.I.
What is the InChIKey of 3-[2-[[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The InChIKey is ZJCJNRKVJXRLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N6O.HI/c1-4-27-24(28-14-11-21-9-8-10-22(19-21)23(32)26-2)29-20-25(12-17-30(3)18-13-25)31-15-6-5-7-16-31;/h8-10,19H,4-7,11-18,20H2,1-3H3,(H,26,32)(H2,27,28,29);1H.
What are the key properties of 3-[2-[[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
3-[2-[[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide has a molecular weight of 570.56 g/mol, XLogP of 2.71, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide is sourced from PubChem (CID 111987294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).