N-[4-(1,3-dioxoisoindol-2-yl)butyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide

C25H30N4O3 — CID 109426678

IUPACN-[4-(1,3-dioxoisoindol-2-yl)butyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
SMILESC/N=C(/NCCCCN1C(=O)c2ccccc2C1=O)N1CCC(Oc2ccccc2)CC1
InChIInChI=1S/C25H30N4O3/c1-26-25(28-17-13-20(14-18-28)32-19-9-3-2-4-10-19)27-15-7-8-16-29-23(30)21-11-5-6-12-22(21)24(29)31/h2-6,9-12,20H,7-8,13-18H2,1H3,(H,26,27)
InChIKeyMAJOOJBSCPQHDR-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.18
Rot. Bonds7

About N-[4-(1,3-dioxoisoindol-2-yl)butyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide

N-[4-(1,3-dioxoisoindol-2-yl)butyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide (PubChem CID 109426678) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is N-[4-(1,3-dioxoisoindol-2-yl)butyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide.

Molecular Properties

Compound NameN-[4-(1,3-dioxoisoindol-2-yl)butyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
PubChem CID109426678
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC NameN-[4-(1,3-dioxoisoindol-2-yl)butyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
SMILESC/N=C(/NCCCCN1C(=O)c2ccccc2C1=O)N1CCC(Oc2ccccc2)CC1
InChIInChI=1S/C25H30N4O3/c1-26-25(28-17-13-20(14-18-28)32-19-9-3-2-4-10-19)27-15-7-8-16-29-23(30)21-11-5-6-12-22(21)24(29)31/h2-6,9-12,20H,7-8,13-18H2,1H3,(H,26,27)
InChIKeyMAJOOJBSCPQHDR-UHFFFAOYSA-N
XLogP3.18
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.18
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[3-(dimethylamino)propyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109427771
N'-methyl-4-phenoxy-N-(3-phenylpropyl)piperidine-1-carboximidamide
CID 109427767
N-(3-fluoropropyl)-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425403
N-[3-(2-methoxyethoxy)propyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109426732
ethyl 7-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide
CID 109427718
ethyl 4-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]butanoate
CID 109426410
N-[3-(2-methoxyethoxy)propyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426731
N'-methyl-N-(4-methylpentyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426779
N'-methyl-N-(2-methylsulfonylethyl)-4-phenoxypiperidine-1-carboximidamide
CID 109425492
N'-methyl-N-(2-methylsulfonylethyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425491
N'-methyl-N-(3-methylbutyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425993
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426041

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-dioxoisoindol-2-yl)butyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide?
The IUPAC name of N-[4-(1,3-dioxoisoindol-2-yl)butyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide (CID 109426678) is N-[4-(1,3-dioxoisoindol-2-yl)butyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide.
What is the SMILES notation for N-[4-(1,3-dioxoisoindol-2-yl)butyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide?
The canonical SMILES for N-[4-(1,3-dioxoisoindol-2-yl)butyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide is C/N=C(/NCCCCN1C(=O)c2ccccc2C1=O)N1CCC(Oc2ccccc2)CC1.
What is the InChIKey of N-[4-(1,3-dioxoisoindol-2-yl)butyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide?
The InChIKey is MAJOOJBSCPQHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-26-25(28-17-13-20(14-18-28)32-19-9-3-2-4-10-19)27-15-7-8-16-29-23(30)21-11-5-6-12-22(21)24(29)31/h2-6,9-12,20H,7-8,13-18H2,1H3,(H,26,27).
What are the key properties of N-[4-(1,3-dioxoisoindol-2-yl)butyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide?
N-[4-(1,3-dioxoisoindol-2-yl)butyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide has a molecular weight of 434.54 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-dioxoisoindol-2-yl)butyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide is sourced from PubChem (CID 109426678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).