N-(3-amino-2,2-dimethylpropyl)-3-methyl-N-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidine-1-carboximidamide

C26H38N4O3S — CID 174511490

IUPACN-(3-amino-2,2-dimethylpropyl)-3-methyl-N-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidine-1-carboximidamide
SMILES[H]/N=C(\N1CCCC(C)C1)N(CC(C)(C)CN)c1ccc(OCc2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C26H38N4O3S/c1-20-6-5-15-29(16-20)25(28)30(19-26(2,3)18-27)22-9-11-23(12-10-22)33-17-21-7-13-24(14-8-21)34(4,31)32/h7-14,20,28H,5-6,15-19,27H2,1-4H3/b28-25+
InChIKeySDZVPPMVPYVECC-AZPGRJICSA-N
MW486.68 g/mol
LogP4.13
Rot. Bonds8

About N-(3-amino-2,2-dimethylpropyl)-3-methyl-N-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidine-1-carboximidamide

N-(3-amino-2,2-dimethylpropyl)-3-methyl-N-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidine-1-carboximidamide (PubChem CID 174511490) has the molecular formula C26H38N4O3S and a molecular weight of 486.68 g/mol. Its IUPAC name is N-(3-amino-2,2-dimethylpropyl)-3-methyl-N-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidine-1-carboximidamide.

Molecular Properties

Compound NameN-(3-amino-2,2-dimethylpropyl)-3-methyl-N-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidine-1-carboximidamide
PubChem CID174511490
Molecular FormulaC26H38N4O3S
Molecular Weight486.68 g/mol
Exact Mass486.27
IUPAC NameN-(3-amino-2,2-dimethylpropyl)-3-methyl-N-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidine-1-carboximidamide
SMILES[H]/N=C(\N1CCCC(C)C1)N(CC(C)(C)CN)c1ccc(OCc2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C26H38N4O3S/c1-20-6-5-15-29(16-20)25(28)30(19-26(2,3)18-27)22-9-11-23(12-10-22)33-17-21-7-13-24(14-8-21)34(4,31)32/h7-14,20,28H,5-6,15-19,27H2,1-4H3/b28-25+
InChIKeySDZVPPMVPYVECC-AZPGRJICSA-N
XLogP4.13
TPSA99.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.68
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-amino-2,2-dimethylpropyl)-3-methyl-N-(4-propoxyphenyl)piperidine-1-carboximidamide
CID 175250986
N-(3-amino-2,2-dimethylpropyl)-3-methyl-N-[4-(3-methylbutoxy)phenyl]piperidine-1-carboximidamide
CID 175250889
N-(3-amino-2,2-dimethylpropyl)-N-[4-[(4-cyanophenyl)methoxy]phenyl]-2-methylpiperidine-1-carboximidamide
CID 174525534
N-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-[(4-methylphenyl)methoxy]phenyl]piperidine-1-carboximidamide
CID 175247974
N-(3-amino-2,2-dimethylpropyl)-2-ethyl-N-[4-[(4-methylphenyl)methoxy]phenyl]piperidine-1-carboximidamide
CID 174525535
N-(3-aminopropyl)-3-methyl-N-[4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]piperidine-1-carboximidamide
CID 174525821
N-(3-aminopropyl)-3-(hydroxymethyl)-N-(4-phenylmethoxyphenyl)piperidine-1-carboximidamide
CID 174525506
1-[(3R)-3-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one
CID 94822355
[4-[(4-methoxyphenoxy)methyl]phenyl]-(3-methylpiperidin-1-yl)methanone
CID 122195783
N'-(3-aminopropyl)-4-methyl-N-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidine-1-carboximidamide
CID 69000412
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-phenylmethoxybenzoate
CID 9107081
N-(4-ethoxyphenyl)-N-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]methanesulfonamide
CID 113144892

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-dimethylpropyl)-3-methyl-N-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidine-1-carboximidamide?
The IUPAC name of N-(3-amino-2,2-dimethylpropyl)-3-methyl-N-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidine-1-carboximidamide (CID 174511490) is N-(3-amino-2,2-dimethylpropyl)-3-methyl-N-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidine-1-carboximidamide.
What is the SMILES notation for N-(3-amino-2,2-dimethylpropyl)-3-methyl-N-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidine-1-carboximidamide?
The canonical SMILES for N-(3-amino-2,2-dimethylpropyl)-3-methyl-N-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidine-1-carboximidamide is [H]/N=C(\N1CCCC(C)C1)N(CC(C)(C)CN)c1ccc(OCc2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of N-(3-amino-2,2-dimethylpropyl)-3-methyl-N-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidine-1-carboximidamide?
The InChIKey is SDZVPPMVPYVECC-AZPGRJICSA-N. The full InChI is InChI=1S/C26H38N4O3S/c1-20-6-5-15-29(16-20)25(28)30(19-26(2,3)18-27)22-9-11-23(12-10-22)33-17-21-7-13-24(14-8-21)34(4,31)32/h7-14,20,28H,5-6,15-19,27H2,1-4H3/b28-25+.
What are the key properties of N-(3-amino-2,2-dimethylpropyl)-3-methyl-N-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidine-1-carboximidamide?
N-(3-amino-2,2-dimethylpropyl)-3-methyl-N-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidine-1-carboximidamide has a molecular weight of 486.68 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,2-dimethylpropyl)-3-methyl-N-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidine-1-carboximidamide is sourced from PubChem (CID 174511490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).