1-[(3R)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-(2-methylpropylamino)propan-1-one

C19H28ClN3O2 — CID 7132415

IUPAC1-[(3R)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-(2-methylpropylamino)propan-1-one
SMILESCC(C)CNCCC(=O)N1CCN(C(=O)c2ccc(Cl)cc2)[C@H](C)C1
InChIInChI=1S/C19H28ClN3O2/c1-14(2)12-21-9-8-18(24)22-10-11-23(15(3)13-22)19(25)16-4-6-17(20)7-5-16/h4-7,14-15,21H,8-13H2,1-3H3/t15-/m1/s1
InChIKeyYBRZBFHTJAGLOZ-OAHLLOKOSA-N
MW365.91 g/mol
LogP2.65
Rot. Bonds6

About 1-[(3R)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-(2-methylpropylamino)propan-1-one

1-[(3R)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-(2-methylpropylamino)propan-1-one (PubChem CID 7132415) has the molecular formula C19H28ClN3O2 and a molecular weight of 365.91 g/mol. Its IUPAC name is 1-[(3R)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-(2-methylpropylamino)propan-1-one.

Molecular Properties

Compound Name1-[(3R)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-(2-methylpropylamino)propan-1-one
PubChem CID7132415
Molecular FormulaC19H28ClN3O2
Molecular Weight365.91 g/mol
Exact Mass365.19
IUPAC Name1-[(3R)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-(2-methylpropylamino)propan-1-one
SMILESCC(C)CNCCC(=O)N1CCN(C(=O)c2ccc(Cl)cc2)[C@H](C)C1
InChIInChI=1S/C19H28ClN3O2/c1-14(2)12-21-9-8-18(24)22-10-11-23(15(3)13-22)19(25)16-4-6-17(20)7-5-16/h4-7,14-15,21H,8-13H2,1-3H3/t15-/m1/s1
InChIKeyYBRZBFHTJAGLOZ-OAHLLOKOSA-N
XLogP2.65
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.91
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-[(3S)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-(2-methylpropyl)azanium
CID 7132416
4-chloro-N-[3-oxo-3-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]propyl]benzamide
CID 38027747
[(3S)-4-(4-iodobenzoyl)-3-methylpiperazin-1-yl]-(4-iodophenyl)methanone
CID 98089596
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(2-methylpropylamino)propan-1-one
CID 109012792
1-[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one
CID 3885725
3-[2-(4-chlorophenyl)ethylamino]-1-(3-methylpiperidin-1-yl)propan-1-one
CID 109028026
1-(4-ethylpiperazin-1-yl)-3-(2-methylpropylamino)propan-1-one
CID 109012745
(3S)-4-benzoyl-3-methylpiperazine-1-carboxylic acid
CID 68755834
[(2R,5S)-4-tert-butyl-2,5-dimethylpiperazin-1-yl]-(4-chlorophenyl)methanone
CID 176809510
1-N,4-N-bis(4-chlorophenyl)-2-methylpiperazine-1,4-dicarboxamide
CID 4052686
(4-chlorophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119472310
(3S)-4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazine-1-carboxylic acid
CID 69250292

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-(2-methylpropylamino)propan-1-one?
The IUPAC name of 1-[(3R)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-(2-methylpropylamino)propan-1-one (CID 7132415) is 1-[(3R)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-(2-methylpropylamino)propan-1-one.
What is the SMILES notation for 1-[(3R)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-(2-methylpropylamino)propan-1-one?
The canonical SMILES for 1-[(3R)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-(2-methylpropylamino)propan-1-one is CC(C)CNCCC(=O)N1CCN(C(=O)c2ccc(Cl)cc2)[C@H](C)C1.
What is the InChIKey of 1-[(3R)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-(2-methylpropylamino)propan-1-one?
The InChIKey is YBRZBFHTJAGLOZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H28ClN3O2/c1-14(2)12-21-9-8-18(24)22-10-11-23(15(3)13-22)19(25)16-4-6-17(20)7-5-16/h4-7,14-15,21H,8-13H2,1-3H3/t15-/m1/s1.
What are the key properties of 1-[(3R)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-(2-methylpropylamino)propan-1-one?
1-[(3R)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-(2-methylpropylamino)propan-1-one has a molecular weight of 365.91 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-(2-methylpropylamino)propan-1-one is sourced from PubChem (CID 7132415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).