N-ethyl-1-(4-methoxyphenyl)-N-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]propan-2-amine

C21H36N2O3S — CID 18352870

IUPACN-ethyl-1-(4-methoxyphenyl)-N-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]propan-2-amine
SMILESCCN(CC1CCN(S(=O)(=O)C(C)C)CC1)C(C)Cc1ccc(OC)cc1
InChIInChI=1S/C21H36N2O3S/c1-6-22(18(4)15-19-7-9-21(26-5)10-8-19)16-20-11-13-23(14-12-20)27(24,25)17(2)3/h7-10,17-18,20H,6,11-16H2,1-5H3
InChIKeyBQNMPRLHGWUENJ-UHFFFAOYSA-N
MW396.60 g/mol
LogP3.40
Rot. Bonds9

About N-ethyl-1-(4-methoxyphenyl)-N-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]propan-2-amine

N-ethyl-1-(4-methoxyphenyl)-N-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]propan-2-amine (PubChem CID 18352870) has the molecular formula C21H36N2O3S and a molecular weight of 396.60 g/mol. Its IUPAC name is N-ethyl-1-(4-methoxyphenyl)-N-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-ethyl-1-(4-methoxyphenyl)-N-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]propan-2-amine
PubChem CID18352870
Molecular FormulaC21H36N2O3S
Molecular Weight396.60 g/mol
Exact Mass396.24
IUPAC NameN-ethyl-1-(4-methoxyphenyl)-N-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]propan-2-amine
SMILESCCN(CC1CCN(S(=O)(=O)C(C)C)CC1)C(C)Cc1ccc(OC)cc1
InChIInChI=1S/C21H36N2O3S/c1-6-22(18(4)15-19-7-9-21(26-5)10-8-19)16-20-11-13-23(14-12-20)27(24,25)17(2)3/h7-10,17-18,20H,6,11-16H2,1-5H3
InChIKeyBQNMPRLHGWUENJ-UHFFFAOYSA-N
XLogP3.40
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.60
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(4-methoxyphenyl)-N-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]propan-2-amine?
The IUPAC name of N-ethyl-1-(4-methoxyphenyl)-N-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]propan-2-amine (CID 18352870) is N-ethyl-1-(4-methoxyphenyl)-N-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]propan-2-amine.
What is the SMILES notation for N-ethyl-1-(4-methoxyphenyl)-N-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]propan-2-amine?
The canonical SMILES for N-ethyl-1-(4-methoxyphenyl)-N-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]propan-2-amine is CCN(CC1CCN(S(=O)(=O)C(C)C)CC1)C(C)Cc1ccc(OC)cc1.
What is the InChIKey of N-ethyl-1-(4-methoxyphenyl)-N-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]propan-2-amine?
The InChIKey is BQNMPRLHGWUENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O3S/c1-6-22(18(4)15-19-7-9-21(26-5)10-8-19)16-20-11-13-23(14-12-20)27(24,25)17(2)3/h7-10,17-18,20H,6,11-16H2,1-5H3.
What are the key properties of N-ethyl-1-(4-methoxyphenyl)-N-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]propan-2-amine?
N-ethyl-1-(4-methoxyphenyl)-N-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]propan-2-amine has a molecular weight of 396.60 g/mol, XLogP of 3.40, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(4-methoxyphenyl)-N-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]propan-2-amine is sourced from PubChem (CID 18352870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).