4-[[[N-[(1-butylpiperidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

C22H38IN5O — CID 111874002

IUPAC4-[[[N-[(1-butylpiperidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCCCN1CCCCC1CN/C(=N\C)NCc1ccc(C(=O)N(C)C)cc1.I
InChIInChI=1S/C22H37N5O.HI/c1-5-6-14-27-15-8-7-9-20(27)17-25-22(23-2)24-16-18-10-12-19(13-11-18)21(28)26(3)4;/h10-13,20H,5-9,14-17H2,1-4H3,(H2,23,24,25);1H
InChIKeyAEJOFGVEJWMNPM-UHFFFAOYSA-N
MW515.48 g/mol
LogP3.33
Rot. Bonds8

About 4-[[[N-[(1-butylpiperidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

4-[[[N-[(1-butylpiperidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111874002) has the molecular formula C22H38IN5O and a molecular weight of 515.48 g/mol. Its IUPAC name is 4-[[[N-[(1-butylpiperidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[N-[(1-butylpiperidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
PubChem CID111874002
Molecular FormulaC22H38IN5O
Molecular Weight515.48 g/mol
Exact Mass515.21
IUPAC Name4-[[[N-[(1-butylpiperidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCCCN1CCCCC1CN/C(=N\C)NCc1ccc(C(=O)N(C)C)cc1.I
InChIInChI=1S/C22H37N5O.HI/c1-5-6-14-27-15-8-7-9-20(27)17-25-22(23-2)24-16-18-10-12-19(13-11-18)21(28)26(3)4;/h10-13,20H,5-9,14-17H2,1-4H3,(H2,23,24,25);1H
InChIKeyAEJOFGVEJWMNPM-UHFFFAOYSA-N
XLogP3.33
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.48
LogP ≤ 53.33
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

4-[[[N-[(1-benzylpiperidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111874233
N,N-dimethyl-4-[[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]methyl]benzamide
CID 111371487
N,N-dimethyl-4-[[[N'-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111873876
4-[[[N-[(1-ethylpiperidin-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874352
N,N-dimethyl-4-[[[N'-methyl-N-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111873874
N,N-dimethyl-4-[[[N'-methyl-N-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111873875
N,N-dimethyl-4-[[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111411916
4-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111149451
4-[[(1-butylpiperidin-2-yl)methylamino]methyl]benzoic acid
CID 122031194
N-butan-2-yl-4-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111260471
4-[[[N-[(1-benzylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide
CID 111583824
1-[(1-butylpiperidin-2-yl)methyl]-3-cyclopropyl-2-methylguanidine;hydroiodide
CID 110934796

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-[(1-butylpiperidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The IUPAC name of 4-[[[N-[(1-butylpiperidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (CID 111874002) is 4-[[[N-[(1-butylpiperidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[[N-[(1-butylpiperidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The canonical SMILES for 4-[[[N-[(1-butylpiperidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is CCCCN1CCCCC1CN/C(=N\C)NCc1ccc(C(=O)N(C)C)cc1.I.
What is the InChIKey of 4-[[[N-[(1-butylpiperidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The InChIKey is AEJOFGVEJWMNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O.HI/c1-5-6-14-27-15-8-7-9-20(27)17-25-22(23-2)24-16-18-10-12-19(13-11-18)21(28)26(3)4;/h10-13,20H,5-9,14-17H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 4-[[[N-[(1-butylpiperidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
4-[[[N-[(1-butylpiperidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 515.48 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-[(1-butylpiperidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111874002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).