1-[[(3S,4R)-1-[(2,4-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]methyl]-4-(2-ethyl-2-methoxybutyl)piperidine

C25H40Cl2N2O — CID 142082687

IUPAC1-[[(3S,4R)-1-[(2,4-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]methyl]-4-(2-ethyl-2-methoxybutyl)piperidine
SMILESCCC(CC)(CC1CCN(C[C@H]2CN(Cc3ccc(Cl)cc3Cl)C[C@@H]2C)CC1)OC
InChIInChI=1S/C25H40Cl2N2O/c1-5-25(6-2,30-4)14-20-9-11-28(12-10-20)17-22-18-29(15-19(22)3)16-21-7-8-23(26)13-24(21)27/h7-8,13,19-20,22H,5-6,9-12,14-18H2,1-4H3/t19-,22-/m0/s1
InChIKeyKAQGUXWQVJKMTP-UGKGYDQZSA-N
MW455.51 g/mol
LogP6.37
Rot. Bonds9

About 1-[[(3S,4R)-1-[(2,4-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]methyl]-4-(2-ethyl-2-methoxybutyl)piperidine

1-[[(3S,4R)-1-[(2,4-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]methyl]-4-(2-ethyl-2-methoxybutyl)piperidine (PubChem CID 142082687) has the molecular formula C25H40Cl2N2O and a molecular weight of 455.51 g/mol. Its IUPAC name is 1-[[(3S,4R)-1-[(2,4-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]methyl]-4-(2-ethyl-2-methoxybutyl)piperidine.

Molecular Properties

Compound Name1-[[(3S,4R)-1-[(2,4-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]methyl]-4-(2-ethyl-2-methoxybutyl)piperidine
PubChem CID142082687
Molecular FormulaC25H40Cl2N2O
Molecular Weight455.51 g/mol
Exact Mass454.25
IUPAC Name1-[[(3S,4R)-1-[(2,4-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]methyl]-4-(2-ethyl-2-methoxybutyl)piperidine
SMILESCCC(CC)(CC1CCN(C[C@H]2CN(Cc3ccc(Cl)cc3Cl)C[C@@H]2C)CC1)OC
InChIInChI=1S/C25H40Cl2N2O/c1-5-25(6-2,30-4)14-20-9-11-28(12-10-20)17-22-18-29(15-19(22)3)16-21-7-8-23(26)13-24(21)27/h7-8,13,19-20,22H,5-6,9-12,14-18H2,1-4H3/t19-,22-/m0/s1
InChIKeyKAQGUXWQVJKMTP-UGKGYDQZSA-N
XLogP6.37
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[[(3S,4R)-1-[(2,4-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]methyl]-4-(2-ethyl-2-methoxybutyl)piperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(2-ethoxy-2-methylpropyl)piperidine
CID 10207684
(2S)-1-[1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidin-4-yl]-2-methylpentan-2-ol
CID 70114666
1-[(2,4-dichlorophenyl)methyl]azetidin-3-amine
CID 65245032
1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(2-methoxypentyl)piperidine
CID 10118310
3-[1-[1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidin-4-yl]-2-methylpropan-2-yl]oxypropan-1-ol
CID 18423435
4-(chloromethyl)-1-[(2,4-dichlorophenyl)methyl]piperidine
CID 63387554
1-[1-[(2,4-dichlorophenyl)methyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 119922302
4-[(2,4-dichlorophenyl)methoxymethyl]-1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine
CID 18364764
1-[1-[[(3S)-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]-3,3-dimethylbutan-2-ol
CID 142082647
(3S)-1-[(2,4-dichlorophenyl)methyl]-3-thiophen-3-ylpyrrolidine;4-(2-methoxy-2-methylpropyl)-1-methylpiperidine
CID 142082684
1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2S)-2-methoxy-4-methylpentyl]piperidine
CID 70116945
1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2S)-2-methoxypent-4-enyl]piperidine
CID 70118280

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S,4R)-1-[(2,4-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]methyl]-4-(2-ethyl-2-methoxybutyl)piperidine?
The IUPAC name of 1-[[(3S,4R)-1-[(2,4-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]methyl]-4-(2-ethyl-2-methoxybutyl)piperidine (CID 142082687) is 1-[[(3S,4R)-1-[(2,4-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]methyl]-4-(2-ethyl-2-methoxybutyl)piperidine.
What is the SMILES notation for 1-[[(3S,4R)-1-[(2,4-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]methyl]-4-(2-ethyl-2-methoxybutyl)piperidine?
The canonical SMILES for 1-[[(3S,4R)-1-[(2,4-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]methyl]-4-(2-ethyl-2-methoxybutyl)piperidine is CCC(CC)(CC1CCN(C[C@H]2CN(Cc3ccc(Cl)cc3Cl)C[C@@H]2C)CC1)OC.
What is the InChIKey of 1-[[(3S,4R)-1-[(2,4-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]methyl]-4-(2-ethyl-2-methoxybutyl)piperidine?
The InChIKey is KAQGUXWQVJKMTP-UGKGYDQZSA-N. The full InChI is InChI=1S/C25H40Cl2N2O/c1-5-25(6-2,30-4)14-20-9-11-28(12-10-20)17-22-18-29(15-19(22)3)16-21-7-8-23(26)13-24(21)27/h7-8,13,19-20,22H,5-6,9-12,14-18H2,1-4H3/t19-,22-/m0/s1.
What are the key properties of 1-[[(3S,4R)-1-[(2,4-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]methyl]-4-(2-ethyl-2-methoxybutyl)piperidine?
1-[[(3S,4R)-1-[(2,4-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]methyl]-4-(2-ethyl-2-methoxybutyl)piperidine has a molecular weight of 455.51 g/mol, XLogP of 6.37, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S,4R)-1-[(2,4-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]methyl]-4-(2-ethyl-2-methoxybutyl)piperidine is sourced from PubChem (CID 142082687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).