N'-(3-aminopropyl)-4-methyl-N-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidine-1-carboximidamide

C24H34N4O3S — CID 69000412

IUPACN'-(3-aminopropyl)-4-methyl-N-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidine-1-carboximidamide
SMILESCC1CCN(/C(=N\CCCN)Nc2ccc(OCc3ccc(S(C)(=O)=O)cc3)cc2)CC1
InChIInChI=1S/C24H34N4O3S/c1-19-12-16-28(17-13-19)24(26-15-3-14-25)27-21-6-8-22(9-7-21)31-18-20-4-10-23(11-5-20)32(2,29)30/h4-11,19H,3,12-18,25H2,1-2H3,(H,26,27)
InChIKeyFECOEFQPZGWVJL-UHFFFAOYSA-N
MW458.63 g/mol
LogP3.52
Rot. Bonds8

About N'-(3-aminopropyl)-4-methyl-N-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidine-1-carboximidamide

N'-(3-aminopropyl)-4-methyl-N-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidine-1-carboximidamide (PubChem CID 69000412) has the molecular formula C24H34N4O3S and a molecular weight of 458.63 g/mol. Its IUPAC name is N'-(3-aminopropyl)-4-methyl-N-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-(3-aminopropyl)-4-methyl-N-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidine-1-carboximidamide
PubChem CID69000412
Molecular FormulaC24H34N4O3S
Molecular Weight458.63 g/mol
Exact Mass458.24
IUPAC NameN'-(3-aminopropyl)-4-methyl-N-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidine-1-carboximidamide
SMILESCC1CCN(/C(=N\CCCN)Nc2ccc(OCc3ccc(S(C)(=O)=O)cc3)cc2)CC1
InChIInChI=1S/C24H34N4O3S/c1-19-12-16-28(17-13-19)24(26-15-3-14-25)27-21-6-8-22(9-7-21)31-18-20-4-10-23(11-5-20)32(2,29)30/h4-11,19H,3,12-18,25H2,1-2H3,(H,26,27)
InChIKeyFECOEFQPZGWVJL-UHFFFAOYSA-N
XLogP3.52
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.63
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N'-(3-aminopropyl)-4-benzyl-N-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidine-1-carboximidamide
CID 69000489
N'-(3-aminopropyl)-N-(4-decoxyphenyl)-4-methylpiperidine-1-carboximidamide
CID 69003604
N'-(3-aminopropyl)-4-benzyl-N-(4-pentoxyphenyl)piperidine-1-carboximidamide
CID 69005389
N'-[2-(4-methylsulfonylphenoxy)ethyl]-N-phenylpiperidine-1-carboximidamide
CID 111804994
N'-(3-aminopropyl)-N-[4-(3-cyanopropoxy)phenyl]-3-methylpiperidine-1-carboximidamide
CID 69003565
N'-(3-aminopropyl)-N-(3-phenylmethoxyphenyl)pyrrolidine-1-carboximidamide
CID 69001081
N'-(3-aminopropyl)-4-benzyl-N-[4-(4,4,4-trifluorobutoxy)phenyl]piperidine-1-carboximidamide;bis(2,2,2-trifluoroacetic acid)
CID 87650171
N-[4-(2-aminoethoxy)phenyl]-4-methylpiperidine-1-carboxamide
CID 79160192
4-methyl-N-(4-sulfamoylphenyl)piperidine-1-carbothioamide
CID 3261166
N'-(3-aminopropyl)-2-methyl-N-[4-(3-methylbutoxy)phenyl]piperidine-1-carboximidamide
CID 11559557
1-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine
CID 111839637
N'-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]piperidine-1-carboximidamide
CID 69003243

Frequently Asked Questions

What is the IUPAC name of N'-(3-aminopropyl)-4-methyl-N-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidine-1-carboximidamide?
The IUPAC name of N'-(3-aminopropyl)-4-methyl-N-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidine-1-carboximidamide (CID 69000412) is N'-(3-aminopropyl)-4-methyl-N-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidine-1-carboximidamide.
What is the SMILES notation for N'-(3-aminopropyl)-4-methyl-N-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidine-1-carboximidamide?
The canonical SMILES for N'-(3-aminopropyl)-4-methyl-N-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidine-1-carboximidamide is CC1CCN(/C(=N\CCCN)Nc2ccc(OCc3ccc(S(C)(=O)=O)cc3)cc2)CC1.
What is the InChIKey of N'-(3-aminopropyl)-4-methyl-N-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidine-1-carboximidamide?
The InChIKey is FECOEFQPZGWVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O3S/c1-19-12-16-28(17-13-19)24(26-15-3-14-25)27-21-6-8-22(9-7-21)31-18-20-4-10-23(11-5-20)32(2,29)30/h4-11,19H,3,12-18,25H2,1-2H3,(H,26,27).
What are the key properties of N'-(3-aminopropyl)-4-methyl-N-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidine-1-carboximidamide?
N'-(3-aminopropyl)-4-methyl-N-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidine-1-carboximidamide has a molecular weight of 458.63 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-aminopropyl)-4-methyl-N-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidine-1-carboximidamide is sourced from PubChem (CID 69000412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).