1-[(3S)-1-[(3,5-dichloro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]-4-methylpiperazine

C17H25Cl2N3O — CID 99936854

IUPAC1-[(3S)-1-[(3,5-dichloro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]-4-methylpiperazine
SMILESCOc1c(Cl)cc(Cl)cc1CN1CC[C@H](N2CCN(C)CC2)C1
InChIInChI=1S/C17H25Cl2N3O/c1-20-5-7-22(8-6-20)15-3-4-21(12-15)11-13-9-14(18)10-16(19)17(13)23-2/h9-10,15H,3-8,11-12H2,1-2H3/t15-/m0/s1
InChIKeyBMWOHRCPEFVJKG-HNNXBMFYSA-N
MW358.31 g/mol
LogP2.82
Rot. Bonds4

About 1-[(3S)-1-[(3,5-dichloro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]-4-methylpiperazine

1-[(3S)-1-[(3,5-dichloro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]-4-methylpiperazine (PubChem CID 99936854) has the molecular formula C17H25Cl2N3O and a molecular weight of 358.31 g/mol. Its IUPAC name is 1-[(3S)-1-[(3,5-dichloro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[(3S)-1-[(3,5-dichloro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]-4-methylpiperazine
PubChem CID99936854
Molecular FormulaC17H25Cl2N3O
Molecular Weight358.31 g/mol
Exact Mass357.14
IUPAC Name1-[(3S)-1-[(3,5-dichloro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]-4-methylpiperazine
SMILESCOc1c(Cl)cc(Cl)cc1CN1CC[C@H](N2CCN(C)CC2)C1
InChIInChI=1S/C17H25Cl2N3O/c1-20-5-7-22(8-6-20)15-3-4-21(12-15)11-13-9-14(18)10-16(19)17(13)23-2/h9-10,15H,3-8,11-12H2,1-2H3/t15-/m0/s1
InChIKeyBMWOHRCPEFVJKG-HNNXBMFYSA-N
XLogP2.82
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.31
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-[(3,5-dichloro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]-4-methylpiperazine?
The IUPAC name of 1-[(3S)-1-[(3,5-dichloro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]-4-methylpiperazine (CID 99936854) is 1-[(3S)-1-[(3,5-dichloro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]-4-methylpiperazine.
What is the SMILES notation for 1-[(3S)-1-[(3,5-dichloro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]-4-methylpiperazine?
The canonical SMILES for 1-[(3S)-1-[(3,5-dichloro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]-4-methylpiperazine is COc1c(Cl)cc(Cl)cc1CN1CC[C@H](N2CCN(C)CC2)C1.
What is the InChIKey of 1-[(3S)-1-[(3,5-dichloro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]-4-methylpiperazine?
The InChIKey is BMWOHRCPEFVJKG-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H25Cl2N3O/c1-20-5-7-22(8-6-20)15-3-4-21(12-15)11-13-9-14(18)10-16(19)17(13)23-2/h9-10,15H,3-8,11-12H2,1-2H3/t15-/m0/s1.
What are the key properties of 1-[(3S)-1-[(3,5-dichloro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]-4-methylpiperazine?
1-[(3S)-1-[(3,5-dichloro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]-4-methylpiperazine has a molecular weight of 358.31 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-[(3,5-dichloro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]-4-methylpiperazine is sourced from PubChem (CID 99936854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).