N'-[3-(1-benzylpiperidin-4-yl)oxypropyl]thiomorpholine-4-carboximidamide

C20H32N4OS — CID 111751994

IUPACN'-[3-(1-benzylpiperidin-4-yl)oxypropyl]thiomorpholine-4-carboximidamide
SMILESN/C(=N\CCCOC1CCN(Cc2ccccc2)CC1)N1CCSCC1
InChIInChI=1S/C20H32N4OS/c21-20(24-12-15-26-16-13-24)22-9-4-14-25-19-7-10-23(11-8-19)17-18-5-2-1-3-6-18/h1-3,5-6,19H,4,7-17H2,(H2,21,22)
InChIKeyHVVVUDDWVNBXBO-UHFFFAOYSA-N
MW376.57 g/mol
LogP2.42
Rot. Bonds7

About N'-[3-(1-benzylpiperidin-4-yl)oxypropyl]thiomorpholine-4-carboximidamide

N'-[3-(1-benzylpiperidin-4-yl)oxypropyl]thiomorpholine-4-carboximidamide (PubChem CID 111751994) has the molecular formula C20H32N4OS and a molecular weight of 376.57 g/mol. Its IUPAC name is N'-[3-(1-benzylpiperidin-4-yl)oxypropyl]thiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-[3-(1-benzylpiperidin-4-yl)oxypropyl]thiomorpholine-4-carboximidamide
PubChem CID111751994
Molecular FormulaC20H32N4OS
Molecular Weight376.57 g/mol
Exact Mass376.23
IUPAC NameN'-[3-(1-benzylpiperidin-4-yl)oxypropyl]thiomorpholine-4-carboximidamide
SMILESN/C(=N\CCCOC1CCN(Cc2ccccc2)CC1)N1CCSCC1
InChIInChI=1S/C20H32N4OS/c21-20(24-12-15-26-16-13-24)22-9-4-14-25-19-7-10-23(11-8-19)17-18-5-2-1-3-6-18/h1-3,5-6,19H,4,7-17H2,(H2,21,22)
InChIKeyHVVVUDDWVNBXBO-UHFFFAOYSA-N
XLogP2.42
TPSA54.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.57
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-(1-benzylpiperidin-4-yl)oxypropyl]guanidine
CID 111751948
N'-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-methylpiperidine-1-carboximidamide
CID 111752022
2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1,1-diethylguanidine
CID 111751982
2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1-cyclopropyl-1-methylguanidine
CID 110031013
2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1,3-diethylguanidine
CID 111752012
1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-propylguanidine
CID 111751952
2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111751974
3-(1-benzylpiperidin-4-yl)oxypropanamide
CID 2779233
N-[2-[[N'-[3-(1-benzylpiperidin-4-yl)oxypropyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111997877
N'-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111047033
N'-[(4-benzylthiomorpholin-3-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 120513742
benzyl 5-[[amino(thiomorpholin-4-yl)methylidene]amino]pentanoate;hydroiodide
CID 110028879

Frequently Asked Questions

What is the IUPAC name of N'-[3-(1-benzylpiperidin-4-yl)oxypropyl]thiomorpholine-4-carboximidamide?
The IUPAC name of N'-[3-(1-benzylpiperidin-4-yl)oxypropyl]thiomorpholine-4-carboximidamide (CID 111751994) is N'-[3-(1-benzylpiperidin-4-yl)oxypropyl]thiomorpholine-4-carboximidamide.
What is the SMILES notation for N'-[3-(1-benzylpiperidin-4-yl)oxypropyl]thiomorpholine-4-carboximidamide?
The canonical SMILES for N'-[3-(1-benzylpiperidin-4-yl)oxypropyl]thiomorpholine-4-carboximidamide is N/C(=N\CCCOC1CCN(Cc2ccccc2)CC1)N1CCSCC1.
What is the InChIKey of N'-[3-(1-benzylpiperidin-4-yl)oxypropyl]thiomorpholine-4-carboximidamide?
The InChIKey is HVVVUDDWVNBXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4OS/c21-20(24-12-15-26-16-13-24)22-9-4-14-25-19-7-10-23(11-8-19)17-18-5-2-1-3-6-18/h1-3,5-6,19H,4,7-17H2,(H2,21,22).
What are the key properties of N'-[3-(1-benzylpiperidin-4-yl)oxypropyl]thiomorpholine-4-carboximidamide?
N'-[3-(1-benzylpiperidin-4-yl)oxypropyl]thiomorpholine-4-carboximidamide has a molecular weight of 376.57 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(1-benzylpiperidin-4-yl)oxypropyl]thiomorpholine-4-carboximidamide is sourced from PubChem (CID 111751994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).