1-[2-amino-4-(2-chloroethoxy)phenyl]-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one

C23H27ClFN3O2 — CID 91319827

IUPAC1-[2-amino-4-(2-chloroethoxy)phenyl]-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC[C@@H]1CN(Cc2ccc(F)cc2)CCN1C=CC(=O)c1ccc(OCCCl)cc1N
InChIInChI=1S/C23H27ClFN3O2/c1-17-15-27(16-18-2-4-19(25)5-3-18)11-12-28(17)10-8-23(29)21-7-6-20(14-22(21)26)30-13-9-24/h2-8,10,14,17H,9,11-13,15-16,26H2,1H3/t17-/m1/s1
InChIKeyISDXQXLZLLDWBP-QGZVFWFLSA-N
MW431.94 g/mol
LogP3.93
Rot. Bonds8

About 1-[2-amino-4-(2-chloroethoxy)phenyl]-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one

1-[2-amino-4-(2-chloroethoxy)phenyl]-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 91319827) has the molecular formula C23H27ClFN3O2 and a molecular weight of 431.94 g/mol. Its IUPAC name is 1-[2-amino-4-(2-chloroethoxy)phenyl]-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-amino-4-(2-chloroethoxy)phenyl]-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
PubChem CID91319827
Molecular FormulaC23H27ClFN3O2
Molecular Weight431.94 g/mol
Exact Mass431.18
IUPAC Name1-[2-amino-4-(2-chloroethoxy)phenyl]-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC[C@@H]1CN(Cc2ccc(F)cc2)CCN1C=CC(=O)c1ccc(OCCCl)cc1N
InChIInChI=1S/C23H27ClFN3O2/c1-17-15-27(16-18-2-4-19(25)5-3-18)11-12-28(17)10-8-23(29)21-7-6-20(14-22(21)26)30-13-9-24/h2-8,10,14,17H,9,11-13,15-16,26H2,1H3/t17-/m1/s1
InChIKeyISDXQXLZLLDWBP-QGZVFWFLSA-N
XLogP3.93
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.94
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[4-chloro-2-(morpholin-4-ylmethyl)phenyl]-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 68535151
1-(4-chloro-5-methoxy-2-nitrophenyl)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 90702892
2-(3-amino-4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone
CID 22264287
1-[4-chloro-2-[(5-methyltetrazol-1-yl)methyl]phenyl]-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 90809928
(E)-1-[4-chloro-2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 68538082
2-(4-chlorophenoxy)-1-[(2S)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone
CID 57041886
(E)-1-(2-amino-4-chloro-5-methylphenyl)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
CID 69367507
5-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-N-methyl-5-oxopentanamide
CID 100634527
1-[4-(difluoromethoxy)phenyl]-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 4776070
methyl 5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzoate
CID 10410466
5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]benzenesulfonic acid
CID 11775459
2-[2-(aminomethyl)-4-chlorophenoxy]-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone
CID 18768109

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-4-(2-chloroethoxy)phenyl]-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[2-amino-4-(2-chloroethoxy)phenyl]-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one (CID 91319827) is 1-[2-amino-4-(2-chloroethoxy)phenyl]-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-amino-4-(2-chloroethoxy)phenyl]-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2-amino-4-(2-chloroethoxy)phenyl]-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one is C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C=CC(=O)c1ccc(OCCCl)cc1N.
What is the InChIKey of 1-[2-amino-4-(2-chloroethoxy)phenyl]-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is ISDXQXLZLLDWBP-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H27ClFN3O2/c1-17-15-27(16-18-2-4-19(25)5-3-18)11-12-28(17)10-8-23(29)21-7-6-20(14-22(21)26)30-13-9-24/h2-8,10,14,17H,9,11-13,15-16,26H2,1H3/t17-/m1/s1.
What are the key properties of 1-[2-amino-4-(2-chloroethoxy)phenyl]-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
1-[2-amino-4-(2-chloroethoxy)phenyl]-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 431.94 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-4-(2-chloroethoxy)phenyl]-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 91319827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).