1-[1-[[(3S)-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]-3,3-dimethylbutan-2-ol

C23H36Cl2N2O — CID 142082647

IUPAC1-[1-[[(3S)-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]-3,3-dimethylbutan-2-ol
SMILESCC(C)(C)C(O)CC1CCN(C[C@@H]2CCN(Cc3ccc(Cl)cc3Cl)C2)CC1
InChIInChI=1S/C23H36Cl2N2O/c1-23(2,3)22(28)12-17-6-9-26(10-7-17)14-18-8-11-27(15-18)16-19-4-5-20(24)13-21(19)25/h4-5,13,17-18,22,28H,6-12,14-16H2,1-3H3/t18-,22?/m0/s1
InChIKeyCBJZWVFQVFSADF-HXBUSHRASA-N
MW427.46 g/mol
LogP5.32
Rot. Bonds6

About 1-[1-[[(3S)-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]-3,3-dimethylbutan-2-ol

1-[1-[[(3S)-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]-3,3-dimethylbutan-2-ol (PubChem CID 142082647) has the molecular formula C23H36Cl2N2O and a molecular weight of 427.46 g/mol. Its IUPAC name is 1-[1-[[(3S)-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]-3,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name1-[1-[[(3S)-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]-3,3-dimethylbutan-2-ol
PubChem CID142082647
Molecular FormulaC23H36Cl2N2O
Molecular Weight427.46 g/mol
Exact Mass426.22
IUPAC Name1-[1-[[(3S)-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]-3,3-dimethylbutan-2-ol
SMILESCC(C)(C)C(O)CC1CCN(C[C@@H]2CCN(Cc3ccc(Cl)cc3Cl)C2)CC1
InChIInChI=1S/C23H36Cl2N2O/c1-23(2,3)22(28)12-17-6-9-26(10-7-17)14-18-8-11-27(15-18)16-19-4-5-20(24)13-21(19)25/h4-5,13,17-18,22,28H,6-12,14-16H2,1-3H3/t18-,22?/m0/s1
InChIKeyCBJZWVFQVFSADF-HXBUSHRASA-N
XLogP5.32
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.46
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(chloromethyl)-1-[(2,4-dichlorophenyl)methyl]piperidine
CID 63387554
1-[[1-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-4-[2-(4-fluorophenoxy)ethyl]piperidine;thiophene
CID 142015419
1-[1-[(2,4-dichlorophenyl)methyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 119922302
N-[(2,4-dichlorophenyl)methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine
CID 60856676
(3R)-1-[(2,4-dichlorophenyl)methyl]-3-methylpiperidine
CID 144850667
1-cyclobutyl-2-[1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidin-4-yl]ethanol
CID 10118200
3-(bromomethyl)-1-[(2,4-dichlorophenyl)methyl]azetidine
CID 130531229
1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrolidin-3-yl]ethanol
CID 106869306
N-cyclopropyl-1-[(2,4-dichlorophenyl)methyl]pyrrolidine-3-carboxamide
CID 166602867
1-[(2,4-dichlorophenyl)methyl]azetidin-3-amine
CID 65245032
1-[(2,4-dichlorophenyl)methyl]-N-[(2S)-3-methylbutan-2-yl]piperidine-4-carboxamide
CID 100569696
1-[[(3S,4R)-1-[(2,4-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]methyl]-4-(2-ethyl-2-methoxybutyl)piperidine
CID 142082687

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[(3S)-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]-3,3-dimethylbutan-2-ol?
The IUPAC name of 1-[1-[[(3S)-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]-3,3-dimethylbutan-2-ol (CID 142082647) is 1-[1-[[(3S)-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]-3,3-dimethylbutan-2-ol.
What is the SMILES notation for 1-[1-[[(3S)-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]-3,3-dimethylbutan-2-ol?
The canonical SMILES for 1-[1-[[(3S)-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]-3,3-dimethylbutan-2-ol is CC(C)(C)C(O)CC1CCN(C[C@@H]2CCN(Cc3ccc(Cl)cc3Cl)C2)CC1.
What is the InChIKey of 1-[1-[[(3S)-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]-3,3-dimethylbutan-2-ol?
The InChIKey is CBJZWVFQVFSADF-HXBUSHRASA-N. The full InChI is InChI=1S/C23H36Cl2N2O/c1-23(2,3)22(28)12-17-6-9-26(10-7-17)14-18-8-11-27(15-18)16-19-4-5-20(24)13-21(19)25/h4-5,13,17-18,22,28H,6-12,14-16H2,1-3H3/t18-,22?/m0/s1.
What are the key properties of 1-[1-[[(3S)-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]-3,3-dimethylbutan-2-ol?
1-[1-[[(3S)-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]-3,3-dimethylbutan-2-ol has a molecular weight of 427.46 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[(3S)-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]-3,3-dimethylbutan-2-ol is sourced from PubChem (CID 142082647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).