N-cyclohexyl-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide;(3S)-N,N-dimethylpyrrolidin-3-amine

About N-cyclohexyl-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide;(3S)-N,N-dimethylpyrrolidin-3-amine

N-cyclohexyl-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide;(3S)-N,N-dimethylpyrrolidin-3-amine (PubChem CID 143761921) has the molecular formula C27H48N4O4S and a molecular weight of 524.77 g/mol. Its IUPAC name is N-cyclohexyl-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide;(3S)-N,N-dimethylpyrrolidin-3-amine.

Molecular Properties

Compound Name	N-cyclohexyl-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide;(3S)-N,N-dimethylpyrrolidin-3-amine
PubChem CID	143761921
Molecular Formula	C27H48N4O4S
Molecular Weight	524.77 g/mol
Exact Mass	524.34
IUPAC Name	N-cyclohexyl-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide;(3S)-N,N-dimethylpyrrolidin-3-amine
SMILES	CN(C)[C@H]1CCNC1.COc1cc(C)c(S(=O)N(C)CCOCC(=O)N(C)C2CCCCC2)c(C)c1
InChI	InChI=1S/C21H34N2O4S.C6H14N2/c1-16-13-19(26-5)14-17(2)21(16)28(25)22(3)11-12-27-15-20(24)23(4)18-9-7-6-8-10-18;1-8(2)6-3-4-7-5-6/h13-14,18H,6-12,15H2,1-5H3;6-7H,3-5H2,1-2H3/t;6-/m.0/s1
InChIKey	SMZPGMMEKIHCFI-ZCMDIHMWSA-N
XLogP	2.98
TPSA	74.35 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.77
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide;(3S)-N,N-dimethylpyrrolidin-3-amine?

The IUPAC name of N-cyclohexyl-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide;(3S)-N,N-dimethylpyrrolidin-3-amine (CID 143761921) is N-cyclohexyl-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide;(3S)-N,N-dimethylpyrrolidin-3-amine.

What is the SMILES notation for N-cyclohexyl-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide;(3S)-N,N-dimethylpyrrolidin-3-amine?

The canonical SMILES for N-cyclohexyl-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide;(3S)-N,N-dimethylpyrrolidin-3-amine is CN(C)[C@H]1CCNC1.COc1cc(C)c(S(=O)N(C)CCOCC(=O)N(C)C2CCCCC2)c(C)c1.

What is the InChIKey of N-cyclohexyl-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide;(3S)-N,N-dimethylpyrrolidin-3-amine?

The InChIKey is SMZPGMMEKIHCFI-ZCMDIHMWSA-N. The full InChI is InChI=1S/C21H34N2O4S.C6H14N2/c1-16-13-19(26-5)14-17(2)21(16)28(25)22(3)11-12-27-15-20(24)23(4)18-9-7-6-8-10-18;1-8(2)6-3-4-7-5-6/h13-14,18H,6-12,15H2,1-5H3;6-7H,3-5H2,1-2H3/t;6-/m.0/s1.

What are the key properties of N-cyclohexyl-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide;(3S)-N,N-dimethylpyrrolidin-3-amine?

N-cyclohexyl-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide;(3S)-N,N-dimethylpyrrolidin-3-amine has a molecular weight of 524.77 g/mol, XLogP of 2.98, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide;(3S)-N,N-dimethylpyrrolidin-3-amine is sourced from PubChem (CID 143761921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).