N'-[(1-acetylpiperidin-4-yl)methyl]-4-(2-bicyclo[2.2.1]heptanyl)-N-ethylpiperazine-1-carboximidamide;hydroiodide

C22H40IN5O — CID 119157411

IUPACN'-[(1-acetylpiperidin-4-yl)methyl]-4-(2-bicyclo[2.2.1]heptanyl)-N-ethylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CCN(C(C)=O)CC1)N1CCN(C2CC3CCC2C3)CC1.I
InChIInChI=1S/C22H39N5O.HI/c1-3-23-22(24-16-18-6-8-25(9-7-18)17(2)28)27-12-10-26(11-13-27)21-15-19-4-5-20(21)14-19;/h18-21H,3-16H2,1-2H3,(H,23,24);1H
InChIKeyYZGMOXMRPWQSPF-UHFFFAOYSA-N
MW517.50 g/mol
LogP2.63
Rot. Bonds4

About N'-[(1-acetylpiperidin-4-yl)methyl]-4-(2-bicyclo[2.2.1]heptanyl)-N-ethylpiperazine-1-carboximidamide;hydroiodide

N'-[(1-acetylpiperidin-4-yl)methyl]-4-(2-bicyclo[2.2.1]heptanyl)-N-ethylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 119157411) has the molecular formula C22H40IN5O and a molecular weight of 517.50 g/mol. Its IUPAC name is N'-[(1-acetylpiperidin-4-yl)methyl]-4-(2-bicyclo[2.2.1]heptanyl)-N-ethylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(1-acetylpiperidin-4-yl)methyl]-4-(2-bicyclo[2.2.1]heptanyl)-N-ethylpiperazine-1-carboximidamide;hydroiodide
PubChem CID119157411
Molecular FormulaC22H40IN5O
Molecular Weight517.50 g/mol
Exact Mass517.23
IUPAC NameN'-[(1-acetylpiperidin-4-yl)methyl]-4-(2-bicyclo[2.2.1]heptanyl)-N-ethylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CCN(C(C)=O)CC1)N1CCN(C2CC3CCC2C3)CC1.I
InChIInChI=1S/C22H39N5O.HI/c1-3-23-22(24-16-18-6-8-25(9-7-18)17(2)28)27-12-10-26(11-13-27)21-15-19-4-5-20(21)14-19;/h18-21H,3-16H2,1-2H3,(H,23,24);1H
InChIKeyYZGMOXMRPWQSPF-UHFFFAOYSA-N
XLogP2.63
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.50
LogP ≤ 52.63
H-Bond Donors ≤ 51
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

N-[(1-acetylpiperidin-4-yl)methyl]-4-(2-bicyclo[2.2.1]heptanyl)-N'-methylpiperazine-1-carboximidamide
CID 119157414
4-(2-bicyclo[2.2.1]heptanyl)-N-ethyl-N'-(2-hydroxyethyl)piperazine-1-carboximidamide
CID 111997601
2-[[[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110042530
4-acetyl-N-ethyl-N'-[(1-propylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110964090
4-acetyl-N-ethyl-N'-[(1-propylpiperidin-4-yl)methyl]piperazine-1-carboximidamide
CID 110964091
4-acetyl-N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110962488
4-acetyl-N-ethyl-N'-[(3-methylcyclohexyl)methyl]piperazine-1-carboximidamide
CID 110962485
N'-[(1-acetylpiperidin-4-yl)methyl]-4-cyclopropyl-N-ethyl-3-oxopiperazine-1-carboximidamide
CID 119157402
4-acetyl-N-ethyl-N'-[(2-methylcyclohexyl)methyl]piperazine-1-carboximidamide
CID 110962483
4-acetyl-N-ethyl-N'-[(1-methylpyrrolidin-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110964070
4-(2-bicyclo[2.2.1]heptanyl)-N-[(1-hydroxycyclobutyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 119156502
2-[[[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-(cyclopentylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110042517

Frequently Asked Questions

What is the IUPAC name of N'-[(1-acetylpiperidin-4-yl)methyl]-4-(2-bicyclo[2.2.1]heptanyl)-N-ethylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[(1-acetylpiperidin-4-yl)methyl]-4-(2-bicyclo[2.2.1]heptanyl)-N-ethylpiperazine-1-carboximidamide;hydroiodide (CID 119157411) is N'-[(1-acetylpiperidin-4-yl)methyl]-4-(2-bicyclo[2.2.1]heptanyl)-N-ethylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(1-acetylpiperidin-4-yl)methyl]-4-(2-bicyclo[2.2.1]heptanyl)-N-ethylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(1-acetylpiperidin-4-yl)methyl]-4-(2-bicyclo[2.2.1]heptanyl)-N-ethylpiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1CCN(C(C)=O)CC1)N1CCN(C2CC3CCC2C3)CC1.I.
What is the InChIKey of N'-[(1-acetylpiperidin-4-yl)methyl]-4-(2-bicyclo[2.2.1]heptanyl)-N-ethylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is YZGMOXMRPWQSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O.HI/c1-3-23-22(24-16-18-6-8-25(9-7-18)17(2)28)27-12-10-26(11-13-27)21-15-19-4-5-20(21)14-19;/h18-21H,3-16H2,1-2H3,(H,23,24);1H.
What are the key properties of N'-[(1-acetylpiperidin-4-yl)methyl]-4-(2-bicyclo[2.2.1]heptanyl)-N-ethylpiperazine-1-carboximidamide;hydroiodide?
N'-[(1-acetylpiperidin-4-yl)methyl]-4-(2-bicyclo[2.2.1]heptanyl)-N-ethylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 517.50 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1-acetylpiperidin-4-yl)methyl]-4-(2-bicyclo[2.2.1]heptanyl)-N-ethylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119157411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).