2-[4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]piperidin-1-yl]-N-tert-butylacetamide;hydroiodide

C22H38IN5O — CID 111859764

IUPAC2-[4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]piperidin-1-yl]-N-tert-butylacetamide;hydroiodide
SMILESCN(C)/C(=N\Cc1ccccc1)NCC1CCN(CC(=O)NC(C)(C)C)CC1.I
InChIInChI=1S/C22H37N5O.HI/c1-22(2,3)25-20(28)17-27-13-11-19(12-14-27)16-24-21(26(4)5)23-15-18-9-7-6-8-10-18;/h6-10,19H,11-17H2,1-5H3,(H,23,24)(H,25,28);1H
InChIKeyZAFRLMCTYADRAL-UHFFFAOYSA-N
MW515.48 g/mol
LogP2.94
Rot. Bonds6

About 2-[4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]piperidin-1-yl]-N-tert-butylacetamide;hydroiodide

2-[4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]piperidin-1-yl]-N-tert-butylacetamide;hydroiodide (PubChem CID 111859764) has the molecular formula C22H38IN5O and a molecular weight of 515.48 g/mol. Its IUPAC name is 2-[4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]piperidin-1-yl]-N-tert-butylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]piperidin-1-yl]-N-tert-butylacetamide;hydroiodide
PubChem CID111859764
Molecular FormulaC22H38IN5O
Molecular Weight515.48 g/mol
Exact Mass515.21
IUPAC Name2-[4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]piperidin-1-yl]-N-tert-butylacetamide;hydroiodide
SMILESCN(C)/C(=N\Cc1ccccc1)NCC1CCN(CC(=O)NC(C)(C)C)CC1.I
InChIInChI=1S/C22H37N5O.HI/c1-22(2,3)25-20(28)17-27-13-11-19(12-14-27)16-24-21(26(4)5)23-15-18-9-7-6-8-10-18;/h6-10,19H,11-17H2,1-5H3,(H,23,24)(H,25,28);1H
InChIKeyZAFRLMCTYADRAL-UHFFFAOYSA-N
XLogP2.94
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.48
LogP ≤ 52.94
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

2-benzyl-1,1-dimethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111065393
2-benzyl-3-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1,1-dimethylguanidine;hydroiodide
CID 111808321
2-benzyl-1,1-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111085476
N-tert-butyl-2-[4-[[(3-hydroxyphenyl)methylamino]methyl]piperidin-1-yl]acetamide
CID 71975773
2-benzyl-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1,1-dimethylguanidine;hydroiodide
CID 111084730
2-[4-(acetamidomethyl)piperidin-1-yl]-N-benzylacetamide
CID 60510811
N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-1-[(4-fluorophenyl)methyl]cyclopropane-1-carboxamide
CID 170153352
1-[4-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]butyl]piperidine-4-carboxamide
CID 111060575
N-tert-butyl-2-[[N'-methyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111385061
2-[4-[(1H-benzimidazol-2-ylamino)methyl]piperidin-1-yl]-N-tert-butylacetamide
CID 133410842
N-tert-butyl-2-[[ethylamino-[[1-(2-phenylethyl)pyrrolidin-3-yl]methylamino]methylidene]amino]acetamide
CID 111383822
2-benzyl-1,1-dimethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111036891

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]piperidin-1-yl]-N-tert-butylacetamide;hydroiodide?
The IUPAC name of 2-[4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]piperidin-1-yl]-N-tert-butylacetamide;hydroiodide (CID 111859764) is 2-[4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]piperidin-1-yl]-N-tert-butylacetamide;hydroiodide.
What is the SMILES notation for 2-[4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]piperidin-1-yl]-N-tert-butylacetamide;hydroiodide?
The canonical SMILES for 2-[4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]piperidin-1-yl]-N-tert-butylacetamide;hydroiodide is CN(C)/C(=N\Cc1ccccc1)NCC1CCN(CC(=O)NC(C)(C)C)CC1.I.
What is the InChIKey of 2-[4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]piperidin-1-yl]-N-tert-butylacetamide;hydroiodide?
The InChIKey is ZAFRLMCTYADRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O.HI/c1-22(2,3)25-20(28)17-27-13-11-19(12-14-27)16-24-21(26(4)5)23-15-18-9-7-6-8-10-18;/h6-10,19H,11-17H2,1-5H3,(H,23,24)(H,25,28);1H.
What are the key properties of 2-[4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]piperidin-1-yl]-N-tert-butylacetamide;hydroiodide?
2-[4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]piperidin-1-yl]-N-tert-butylacetamide;hydroiodide has a molecular weight of 515.48 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]piperidin-1-yl]-N-tert-butylacetamide;hydroiodide is sourced from PubChem (CID 111859764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).