N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]-3-piperidin-4-ylbutanamide;hydrochloride

C20H33ClN2O4S — CID 119753806

IUPACN-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]-3-piperidin-4-ylbutanamide;hydrochloride
SMILESCC(CC(=O)N(C)CCCOc1ccc(S(C)(=O)=O)cc1)C1CCNCC1.Cl
InChIInChI=1S/C20H32N2O4S.ClH/c1-16(17-9-11-21-12-10-17)15-20(23)22(2)13-4-14-26-18-5-7-19(8-6-18)27(3,24)25;/h5-8,16-17,21H,4,9-15H2,1-3H3;1H
InChIKeyRQCCIHHPHICZCQ-UHFFFAOYSA-N
MW433.01 g/mol
LogP2.77
Rot. Bonds9

About N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]-3-piperidin-4-ylbutanamide;hydrochloride

N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]-3-piperidin-4-ylbutanamide;hydrochloride (PubChem CID 119753806) has the molecular formula C20H33ClN2O4S and a molecular weight of 433.01 g/mol. Its IUPAC name is N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]-3-piperidin-4-ylbutanamide;hydrochloride.

Molecular Properties

Compound NameN-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]-3-piperidin-4-ylbutanamide;hydrochloride
PubChem CID119753806
Molecular FormulaC20H33ClN2O4S
Molecular Weight433.01 g/mol
Exact Mass432.18
IUPAC NameN-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]-3-piperidin-4-ylbutanamide;hydrochloride
SMILESCC(CC(=O)N(C)CCCOc1ccc(S(C)(=O)=O)cc1)C1CCNCC1.Cl
InChIInChI=1S/C20H32N2O4S.ClH/c1-16(17-9-11-21-12-10-17)15-20(23)22(2)13-4-14-26-18-5-7-19(8-6-18)27(3,24)25;/h5-8,16-17,21H,4,9-15H2,1-3H3;1H
InChIKeyRQCCIHHPHICZCQ-UHFFFAOYSA-N
XLogP2.77
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.01
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-(3-phenoxypropyl)-3-piperidin-3-ylbutanamide;hydrochloride
CID 119731938
(2S)-2-amino-N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]propanamide;hydrochloride
CID 119306168
N-methyl-N-pent-4-enyl-3-piperidin-4-ylbutanamide;hydrochloride
CID 119795382
4-amino-N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]butanamide
CID 119306199
N-[3-(3,5-dimethoxyphenoxy)propyl]-N-methyl-3-piperidin-3-ylbutanamide
CID 119820817
N-[2-(4-methylsulfonylphenoxy)ethyl]-3-piperidin-3-ylbutanamide;hydrochloride
CID 119777473
N,3-dimethyl-N-[3-(3-methylsulfonylphenoxy)propyl]butanamide
CID 49009562
2-amino-N,3-dimethyl-N-[3-(4-methylsulfonylphenoxy)propyl]pentanamide
CID 119753811
2-amino-N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]pentanamide;hydrochloride
CID 119306190
N-(cyclopropylmethyl)-N-methyl-4-(4-methylsulfonylphenoxy)butanamide
CID 51096284
2-amino-N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]-2-phenylacetamide
CID 119306189
4-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]butanoic acid
CID 119134959

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]-3-piperidin-4-ylbutanamide;hydrochloride?
The IUPAC name of N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]-3-piperidin-4-ylbutanamide;hydrochloride (CID 119753806) is N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]-3-piperidin-4-ylbutanamide;hydrochloride.
What is the SMILES notation for N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]-3-piperidin-4-ylbutanamide;hydrochloride?
The canonical SMILES for N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]-3-piperidin-4-ylbutanamide;hydrochloride is CC(CC(=O)N(C)CCCOc1ccc(S(C)(=O)=O)cc1)C1CCNCC1.Cl.
What is the InChIKey of N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]-3-piperidin-4-ylbutanamide;hydrochloride?
The InChIKey is RQCCIHHPHICZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O4S.ClH/c1-16(17-9-11-21-12-10-17)15-20(23)22(2)13-4-14-26-18-5-7-19(8-6-18)27(3,24)25;/h5-8,16-17,21H,4,9-15H2,1-3H3;1H.
What are the key properties of N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]-3-piperidin-4-ylbutanamide;hydrochloride?
N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]-3-piperidin-4-ylbutanamide;hydrochloride has a molecular weight of 433.01 g/mol, XLogP of 2.77, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]-3-piperidin-4-ylbutanamide;hydrochloride is sourced from PubChem (CID 119753806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).