N,N-dimethyl-1-[4-[[3-(methylamino)-1-thiophen-2-ylpropoxy]methyl]phenyl]-4-phenylpiperidin-4-amine

C28H37N3OS — CID 138560352

IUPACN,N-dimethyl-1-[4-[[3-(methylamino)-1-thiophen-2-ylpropoxy]methyl]phenyl]-4-phenylpiperidin-4-amine
SMILESCNCCC(OCc1ccc(N2CCC(c3ccccc3)(N(C)C)CC2)cc1)c1cccs1
InChIInChI=1S/C28H37N3OS/c1-29-18-15-26(27-10-7-21-33-27)32-22-23-11-13-25(14-12-23)31-19-16-28(17-20-31,30(2)3)24-8-5-4-6-9-24/h4-14,21,26,29H,15-20,22H2,1-3H3
InChIKeyWRNFXZLXKBZSDL-UHFFFAOYSA-N
MW463.69 g/mol
LogP5.67
Rot. Bonds10

About N,N-dimethyl-1-[4-[[3-(methylamino)-1-thiophen-2-ylpropoxy]methyl]phenyl]-4-phenylpiperidin-4-amine

N,N-dimethyl-1-[4-[[3-(methylamino)-1-thiophen-2-ylpropoxy]methyl]phenyl]-4-phenylpiperidin-4-amine (PubChem CID 138560352) has the molecular formula C28H37N3OS and a molecular weight of 463.69 g/mol. Its IUPAC name is N,N-dimethyl-1-[4-[[3-(methylamino)-1-thiophen-2-ylpropoxy]methyl]phenyl]-4-phenylpiperidin-4-amine.

Molecular Properties

Compound NameN,N-dimethyl-1-[4-[[3-(methylamino)-1-thiophen-2-ylpropoxy]methyl]phenyl]-4-phenylpiperidin-4-amine
PubChem CID138560352
Molecular FormulaC28H37N3OS
Molecular Weight463.69 g/mol
Exact Mass463.27
IUPAC NameN,N-dimethyl-1-[4-[[3-(methylamino)-1-thiophen-2-ylpropoxy]methyl]phenyl]-4-phenylpiperidin-4-amine
SMILESCNCCC(OCc1ccc(N2CCC(c3ccccc3)(N(C)C)CC2)cc1)c1cccs1
InChIInChI=1S/C28H37N3OS/c1-29-18-15-26(27-10-7-21-33-27)32-22-23-11-13-25(14-12-23)31-19-16-28(17-20-31,30(2)3)24-8-5-4-6-9-24/h4-14,21,26,29H,15-20,22H2,1-3H3
InChIKeyWRNFXZLXKBZSDL-UHFFFAOYSA-N
XLogP5.67
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.69
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[4-[[3-(methylamino)-1-thiophen-2-ylpropoxy]methyl]phenyl]-4-phenylpiperidin-4-amine?
The IUPAC name of N,N-dimethyl-1-[4-[[3-(methylamino)-1-thiophen-2-ylpropoxy]methyl]phenyl]-4-phenylpiperidin-4-amine (CID 138560352) is N,N-dimethyl-1-[4-[[3-(methylamino)-1-thiophen-2-ylpropoxy]methyl]phenyl]-4-phenylpiperidin-4-amine.
What is the SMILES notation for N,N-dimethyl-1-[4-[[3-(methylamino)-1-thiophen-2-ylpropoxy]methyl]phenyl]-4-phenylpiperidin-4-amine?
The canonical SMILES for N,N-dimethyl-1-[4-[[3-(methylamino)-1-thiophen-2-ylpropoxy]methyl]phenyl]-4-phenylpiperidin-4-amine is CNCCC(OCc1ccc(N2CCC(c3ccccc3)(N(C)C)CC2)cc1)c1cccs1.
What is the InChIKey of N,N-dimethyl-1-[4-[[3-(methylamino)-1-thiophen-2-ylpropoxy]methyl]phenyl]-4-phenylpiperidin-4-amine?
The InChIKey is WRNFXZLXKBZSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3OS/c1-29-18-15-26(27-10-7-21-33-27)32-22-23-11-13-25(14-12-23)31-19-16-28(17-20-31,30(2)3)24-8-5-4-6-9-24/h4-14,21,26,29H,15-20,22H2,1-3H3.
What are the key properties of N,N-dimethyl-1-[4-[[3-(methylamino)-1-thiophen-2-ylpropoxy]methyl]phenyl]-4-phenylpiperidin-4-amine?
N,N-dimethyl-1-[4-[[3-(methylamino)-1-thiophen-2-ylpropoxy]methyl]phenyl]-4-phenylpiperidin-4-amine has a molecular weight of 463.69 g/mol, XLogP of 5.67, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[4-[[3-(methylamino)-1-thiophen-2-ylpropoxy]methyl]phenyl]-4-phenylpiperidin-4-amine is sourced from PubChem (CID 138560352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).