N,N-dimethyl-3-[2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]ethyl]benzamide;hydroiodide

C24H39IN4O3 — CID 109448746

IUPACN,N-dimethyl-3-[2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESC/N=C(\NCCc1cccc(C(=O)N(C)C)c1)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C24H38N4O3.HI/c1-25-24(26-13-10-19-7-6-8-20(17-19)23(29)27(2)3)28-14-11-21(12-15-28)31-18-22-9-4-5-16-30-22;/h6-8,17,21-22H,4-5,9-16,18H2,1-3H3,(H,25,26);1H
InChIKeyMAXWFCPLBDDZLN-UHFFFAOYSA-N
MW558.51 g/mol
LogP3.17
Rot. Bonds7

About N,N-dimethyl-3-[2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]ethyl]benzamide;hydroiodide

N,N-dimethyl-3-[2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 109448746) has the molecular formula C24H39IN4O3 and a molecular weight of 558.51 g/mol. Its IUPAC name is N,N-dimethyl-3-[2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-3-[2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]ethyl]benzamide;hydroiodide
PubChem CID109448746
Molecular FormulaC24H39IN4O3
Molecular Weight558.51 g/mol
Exact Mass558.21
IUPAC NameN,N-dimethyl-3-[2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESC/N=C(\NCCc1cccc(C(=O)N(C)C)c1)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C24H38N4O3.HI/c1-25-24(26-13-10-19-7-6-8-20(17-19)23(29)27(2)3)28-14-11-21(12-15-28)31-18-22-9-4-5-16-30-22;/h6-8,17,21-22H,4-5,9-16,18H2,1-3H3,(H,25,26);1H
InChIKeyMAXWFCPLBDDZLN-UHFFFAOYSA-N
XLogP3.17
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.51
LogP ≤ 53.17
H-Bond Donors ≤ 51
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

3-[[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 109447434
N'-methyl-4-(oxan-2-ylmethoxy)-N-[2-(3-propoxyphenyl)ethyl]piperidine-1-carboximidamide
CID 109447165
N-[2-(3,5-difluorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109449754
N-[2-(3,5-dichlorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109449783
3-[[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]methyl]-N-propylbenzamide
CID 109449779
N-[2-(4-methoxyphenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447895
N-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447188
N'-methyl-N-[2-(6-methyl-3-pyridinyl)ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448236
N-[2-(2-chlorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109446754
N'-methyl-4-(oxan-2-ylmethoxy)-N-(4-phenylmethoxybutyl)piperidine-1-carboximidamide;hydroiodide
CID 109447896
N-[[3-(difluoromethoxy)phenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448866
2-[3-[[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 109447206

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]ethyl]benzamide;hydroiodide?
The IUPAC name of N,N-dimethyl-3-[2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]ethyl]benzamide;hydroiodide (CID 109448746) is N,N-dimethyl-3-[2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]ethyl]benzamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-3-[2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]ethyl]benzamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-3-[2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]ethyl]benzamide;hydroiodide is C/N=C(\NCCc1cccc(C(=O)N(C)C)c1)N1CCC(OCC2CCCCO2)CC1.I.
What is the InChIKey of N,N-dimethyl-3-[2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]ethyl]benzamide;hydroiodide?
The InChIKey is MAXWFCPLBDDZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O3.HI/c1-25-24(26-13-10-19-7-6-8-20(17-19)23(29)27(2)3)28-14-11-21(12-15-28)31-18-22-9-4-5-16-30-22;/h6-8,17,21-22H,4-5,9-16,18H2,1-3H3,(H,25,26);1H.
What are the key properties of N,N-dimethyl-3-[2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]ethyl]benzamide;hydroiodide?
N,N-dimethyl-3-[2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 558.51 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 109448746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).