(2-amino-4-chlorophenyl)-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]methanone

C22H26Cl2N4O2 — CID 86645327

IUPAC(2-amino-4-chlorophenyl)-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]methanone
SMILESNc1cc(Cl)ccc1C(=O)N1CC(O)C(N2CCN(Cc3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C22H26Cl2N4O2/c23-16-3-1-15(2-4-16)12-26-7-9-27(10-8-26)20-13-28(14-21(20)29)22(30)18-6-5-17(24)11-19(18)25/h1-6,11,20-21,29H,7-10,12-14,25H2
InChIKeyUCQQVXNDPVSZKO-UHFFFAOYSA-N
MW449.38 g/mol
LogP2.58
Rot. Bonds4

About (2-amino-4-chlorophenyl)-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]methanone

(2-amino-4-chlorophenyl)-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]methanone (PubChem CID 86645327) has the molecular formula C22H26Cl2N4O2 and a molecular weight of 449.38 g/mol. Its IUPAC name is (2-amino-4-chlorophenyl)-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-amino-4-chlorophenyl)-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]methanone
PubChem CID86645327
Molecular FormulaC22H26Cl2N4O2
Molecular Weight449.38 g/mol
Exact Mass448.14
IUPAC Name(2-amino-4-chlorophenyl)-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]methanone
SMILESNc1cc(Cl)ccc1C(=O)N1CC(O)C(N2CCN(Cc3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C22H26Cl2N4O2/c23-16-3-1-15(2-4-16)12-26-7-9-27(10-8-26)20-13-28(14-21(20)29)22(30)18-6-5-17(24)11-19(18)25/h1-6,11,20-21,29H,7-10,12-14,25H2
InChIKeyUCQQVXNDPVSZKO-UHFFFAOYSA-N
XLogP2.58
TPSA73.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.38
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[2-(benzylamino)-4-chlorophenyl]-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]methanone
CID 68511064
(4-chlorophenyl)-[3-hydroxy-4-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]pyrrolidin-1-yl]methanone
CID 68511077
(4-chlorophenyl)-[3-[4-(furan-3-ylmethyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]methanone
CID 68511487
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2-amino-4-chlorophenyl)methanone
CID 115558668
(2-amino-4-chlorophenyl)-(4-aminopiperidin-1-yl)methanone
CID 110464956
(4-chlorophenyl)-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]methanone
CID 68513632
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-pyrimidin-2-ylpyrrolidin-3-ol
CID 66968326
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-3-ol
CID 66968405
(2,4-dichlorophenyl)-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19295205
(2-chlorophenyl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19325396
(2,4-dichlorophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671362
(3S,4S)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(7-chloroquinoxalin-2-yl)pyrrolidin-3-ol
CID 58451135

Frequently Asked Questions

What is the IUPAC name of (2-amino-4-chlorophenyl)-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of (2-amino-4-chlorophenyl)-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]methanone (CID 86645327) is (2-amino-4-chlorophenyl)-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-amino-4-chlorophenyl)-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for (2-amino-4-chlorophenyl)-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]methanone is Nc1cc(Cl)ccc1C(=O)N1CC(O)C(N2CCN(Cc3ccc(Cl)cc3)CC2)C1.
What is the InChIKey of (2-amino-4-chlorophenyl)-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is UCQQVXNDPVSZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N4O2/c23-16-3-1-15(2-4-16)12-26-7-9-27(10-8-26)20-13-28(14-21(20)29)22(30)18-6-5-17(24)11-19(18)25/h1-6,11,20-21,29H,7-10,12-14,25H2.
What are the key properties of (2-amino-4-chlorophenyl)-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]methanone?
(2-amino-4-chlorophenyl)-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 449.38 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4-chlorophenyl)-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 86645327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).