2-methyl-N-[4-[[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]methyl]phenyl]propanamide

C24H32N4O2 — CID 109425506

IUPAC2-methyl-N-[4-[[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]methyl]phenyl]propanamide
SMILESC/N=C(\NCc1ccc(NC(=O)C(C)C)cc1)N1CCC(Oc2ccccc2)CC1
InChIInChI=1S/C24H32N4O2/c1-18(2)23(29)27-20-11-9-19(10-12-20)17-26-24(25-3)28-15-13-22(14-16-28)30-21-7-5-4-6-8-21/h4-12,18,22H,13-17H2,1-3H3,(H,25,26)(H,27,29)
InChIKeyPQNLEAFVERJHCL-UHFFFAOYSA-N
MW408.55 g/mol
LogP3.90
Rot. Bonds6

About 2-methyl-N-[4-[[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]methyl]phenyl]propanamide

2-methyl-N-[4-[[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]methyl]phenyl]propanamide (PubChem CID 109425506) has the molecular formula C24H32N4O2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 2-methyl-N-[4-[[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]methyl]phenyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[4-[[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]methyl]phenyl]propanamide
PubChem CID109425506
Molecular FormulaC24H32N4O2
Molecular Weight408.55 g/mol
Exact Mass408.25
IUPAC Name2-methyl-N-[4-[[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]methyl]phenyl]propanamide
SMILESC/N=C(\NCc1ccc(NC(=O)C(C)C)cc1)N1CCC(Oc2ccccc2)CC1
InChIInChI=1S/C24H32N4O2/c1-18(2)23(29)27-20-11-9-19(10-12-20)17-26-24(25-3)28-15-13-22(14-16-28)30-21-7-5-4-6-8-21/h4-12,18,22H,13-17H2,1-3H3,(H,25,26)(H,27,29)
InChIKeyPQNLEAFVERJHCL-UHFFFAOYSA-N
XLogP3.90
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide
CID 109427411
N-[[4-(dimethylamino)phenyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109426748
ethyl 4-[N'-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163456
N'-methyl-4-phenoxy-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 109426805
N-[(4-methoxy-3-methylphenyl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109426774
N'-methyl-N-(3-methylbutyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425993
N-(2,2-difluoroethyl)-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426691
2-[3-[[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 109425843
N-[(3-methoxy-5-methylphenyl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109427010
N-[[3-[(dimethylamino)methyl]phenyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427454
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425927
N-[2-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 109426489

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]methyl]phenyl]propanamide?
The IUPAC name of 2-methyl-N-[4-[[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]methyl]phenyl]propanamide (CID 109425506) is 2-methyl-N-[4-[[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]methyl]phenyl]propanamide.
What is the SMILES notation for 2-methyl-N-[4-[[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]methyl]phenyl]propanamide?
The canonical SMILES for 2-methyl-N-[4-[[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]methyl]phenyl]propanamide is C/N=C(\NCc1ccc(NC(=O)C(C)C)cc1)N1CCC(Oc2ccccc2)CC1.
What is the InChIKey of 2-methyl-N-[4-[[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]methyl]phenyl]propanamide?
The InChIKey is PQNLEAFVERJHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2/c1-18(2)23(29)27-20-11-9-19(10-12-20)17-26-24(25-3)28-15-13-22(14-16-28)30-21-7-5-4-6-8-21/h4-12,18,22H,13-17H2,1-3H3,(H,25,26)(H,27,29).
What are the key properties of 2-methyl-N-[4-[[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]methyl]phenyl]propanamide?
2-methyl-N-[4-[[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]methyl]phenyl]propanamide has a molecular weight of 408.55 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-[[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]methyl]phenyl]propanamide is sourced from PubChem (CID 109425506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).