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

C30H38N4O3S — CID 69000489

IUPACN'-(3-aminopropyl)-4-benzyl-N-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidine-1-carboximidamide
SMILESCS(=O)(=O)c1ccc(COc2ccc(N/C(=N/CCCN)N3CCC(Cc4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C30H38N4O3S/c1-38(35,36)29-14-8-26(9-15-29)23-37-28-12-10-27(11-13-28)33-30(32-19-5-18-31)34-20-16-25(17-21-34)22-24-6-3-2-4-7-24/h2-4,6-15,25H,5,16-23,31H2,1H3,(H,32,33)
InChIKeySSXCIETYBJCNKI-UHFFFAOYSA-N
MW534.73 g/mol
LogP4.74
Rot. Bonds10

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

N'-(3-aminopropyl)-4-benzyl-N-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidine-1-carboximidamide (PubChem CID 69000489) has the molecular formula C30H38N4O3S and a molecular weight of 534.73 g/mol. Its IUPAC name is N'-(3-aminopropyl)-4-benzyl-N-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-(3-aminopropyl)-4-benzyl-N-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidine-1-carboximidamide
PubChem CID69000489
Molecular FormulaC30H38N4O3S
Molecular Weight534.73 g/mol
Exact Mass534.27
IUPAC NameN'-(3-aminopropyl)-4-benzyl-N-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidine-1-carboximidamide
SMILESCS(=O)(=O)c1ccc(COc2ccc(N/C(=N/CCCN)N3CCC(Cc4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C30H38N4O3S/c1-38(35,36)29-14-8-26(9-15-29)23-37-28-12-10-27(11-13-28)33-30(32-19-5-18-31)34-20-16-25(17-21-34)22-24-6-3-2-4-7-24/h2-4,6-15,25H,5,16-23,31H2,1H3,(H,32,33)
InChIKeySSXCIETYBJCNKI-UHFFFAOYSA-N
XLogP4.74
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.73
LogP ≤ 54.74
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-methyl-N-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidine-1-carboximidamide
CID 69000412
N'-(3-aminopropyl)-4-benzyl-N-(4-pentoxyphenyl)piperidine-1-carboximidamide
CID 69005389
N'-(3-aminopropyl)-4-benzyl-N-[4-(4,4,4-trifluorobutoxy)phenyl]piperidine-1-carboximidamide;bis(2,2,2-trifluoroacetic acid)
CID 87650171
N'-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]piperidine-1-carboximidamide
CID 69003243
N'-[2-(4-methylsulfonylphenoxy)ethyl]-N-phenylpiperidine-1-carboximidamide
CID 111804994
N'-(3-aminopropyl)-N-(3-phenylmethoxyphenyl)pyrrolidine-1-carboximidamide
CID 69001081
N'-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-(2-cyclohexylethoxy)phenyl]piperidine-1-carboximidamide
CID 69003801
N'-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-(5-methylhexoxy)phenyl]piperidine-1-carboximidamide
CID 68998344
N'-(3-aminopropyl)-N-(4-decoxyphenyl)-4-methylpiperidine-1-carboximidamide
CID 69003604
4-benzyl-N-ethyl-N'-(2-methylsulfonylethyl)piperidine-1-carboximidamide
CID 111152524
4-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]-N-phenylbenzenesulfonamide
CID 45375503
1-methylsulfonyl-N-(4-phenylmethoxyphenyl)piperidine-4-carboxamide
CID 1082619

Frequently Asked Questions

What is the IUPAC name of N'-(3-aminopropyl)-4-benzyl-N-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidine-1-carboximidamide?
The IUPAC name of N'-(3-aminopropyl)-4-benzyl-N-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidine-1-carboximidamide (CID 69000489) is N'-(3-aminopropyl)-4-benzyl-N-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidine-1-carboximidamide.
What is the SMILES notation for N'-(3-aminopropyl)-4-benzyl-N-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidine-1-carboximidamide?
The canonical SMILES for N'-(3-aminopropyl)-4-benzyl-N-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidine-1-carboximidamide is CS(=O)(=O)c1ccc(COc2ccc(N/C(=N/CCCN)N3CCC(Cc4ccccc4)CC3)cc2)cc1.
What is the InChIKey of N'-(3-aminopropyl)-4-benzyl-N-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidine-1-carboximidamide?
The InChIKey is SSXCIETYBJCNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O3S/c1-38(35,36)29-14-8-26(9-15-29)23-37-28-12-10-27(11-13-28)33-30(32-19-5-18-31)34-20-16-25(17-21-34)22-24-6-3-2-4-7-24/h2-4,6-15,25H,5,16-23,31H2,1H3,(H,32,33).
What are the key properties of N'-(3-aminopropyl)-4-benzyl-N-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidine-1-carboximidamide?
N'-(3-aminopropyl)-4-benzyl-N-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidine-1-carboximidamide has a molecular weight of 534.73 g/mol, XLogP of 4.74, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-aminopropyl)-4-benzyl-N-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidine-1-carboximidamide is sourced from PubChem (CID 69000489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).