2-[4-[[N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]acetamide;hydroiodide

C23H39IN6O — CID 111990738

IUPAC2-[4-[[N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]acetamide;hydroiodide
SMILESC/N=C(\NCc1ccccc1CN1CCCCCC1)NC1CCN(CC(N)=O)CC1.I
InChIInChI=1S/C23H38N6O.HI/c1-25-23(27-21-10-14-29(15-11-21)18-22(24)30)26-16-19-8-4-5-9-20(19)17-28-12-6-2-3-7-13-28;/h4-5,8-9,21H,2-3,6-7,10-18H2,1H3,(H2,24,30)(H2,25,26,27);1H
InChIKeyQJMIFBHJRKWSJS-UHFFFAOYSA-N
MW542.51 g/mol
LogP2.30
Rot. Bonds7

About 2-[4-[[N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]acetamide;hydroiodide

2-[4-[[N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]acetamide;hydroiodide (PubChem CID 111990738) has the molecular formula C23H39IN6O and a molecular weight of 542.51 g/mol. Its IUPAC name is 2-[4-[[N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]acetamide;hydroiodide.

Molecular Properties

Compound Name2-[4-[[N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]acetamide;hydroiodide
PubChem CID111990738
Molecular FormulaC23H39IN6O
Molecular Weight542.51 g/mol
Exact Mass542.22
IUPAC Name2-[4-[[N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]acetamide;hydroiodide
SMILESC/N=C(\NCc1ccccc1CN1CCCCCC1)NC1CCN(CC(N)=O)CC1.I
InChIInChI=1S/C23H38N6O.HI/c1-25-23(27-21-10-14-29(15-11-21)18-22(24)30)26-16-19-8-4-5-9-20(19)17-28-12-6-2-3-7-13-28;/h4-5,8-9,21H,2-3,6-7,10-18H2,1H3,(H2,24,30)(H2,25,26,27);1H
InChIKeyQJMIFBHJRKWSJS-UHFFFAOYSA-N
XLogP2.30
TPSA85.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.51
LogP ≤ 52.30
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

1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide
CID 111994362
1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111755326
1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111755327
1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111992168
1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-3-(cyclopropylmethyl)-2-methylguanidine
CID 111998863
ethyl 4-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328763
1-(1-benzylpiperidin-4-yl)-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 110985580
4-[[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 110986487
1-cyclohexyl-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 94453343
2-[4-[[N'-methyl-N-(naphthalen-1-ylmethyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide
CID 111978071
1-cyclopentyl-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111771191
1-(1-benzylpiperidin-4-yl)-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 110986480

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]acetamide;hydroiodide?
The IUPAC name of 2-[4-[[N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]acetamide;hydroiodide (CID 111990738) is 2-[4-[[N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]acetamide;hydroiodide.
What is the SMILES notation for 2-[4-[[N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]acetamide;hydroiodide?
The canonical SMILES for 2-[4-[[N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]acetamide;hydroiodide is C/N=C(\NCc1ccccc1CN1CCCCCC1)NC1CCN(CC(N)=O)CC1.I.
What is the InChIKey of 2-[4-[[N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]acetamide;hydroiodide?
The InChIKey is QJMIFBHJRKWSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N6O.HI/c1-25-23(27-21-10-14-29(15-11-21)18-22(24)30)26-16-19-8-4-5-9-20(19)17-28-12-6-2-3-7-13-28;/h4-5,8-9,21H,2-3,6-7,10-18H2,1H3,(H2,24,30)(H2,25,26,27);1H.
What are the key properties of 2-[4-[[N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]acetamide;hydroiodide?
2-[4-[[N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]acetamide;hydroiodide has a molecular weight of 542.51 g/mol, XLogP of 2.30, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]acetamide;hydroiodide is sourced from PubChem (CID 111990738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).