[(2R)-4-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-2-propylpiperazin-1-yl]-cyclopentylmethanone

C21H30ClN3O3 — CID 118544605

IUPAC[(2R)-4-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-2-propylpiperazin-1-yl]-cyclopentylmethanone
SMILESCCC[C@@H]1CN(Cc2cc(Cl)cc([N+](=O)[O-])c2C)CCN1C(=O)C1CCCC1
InChIInChI=1S/C21H30ClN3O3/c1-3-6-19-14-23(9-10-24(19)21(26)16-7-4-5-8-16)13-17-11-18(22)12-20(15(17)2)25(27)28/h11-12,16,19H,3-10,13-14H2,1-2H3/t19-/m1/s1
InChIKeyLPZSBFXHHFVGPX-LJQANCHMSA-N
MW407.94 g/mol
LogP4.56
Rot. Bonds6

About [(2R)-4-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-2-propylpiperazin-1-yl]-cyclopentylmethanone

[(2R)-4-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-2-propylpiperazin-1-yl]-cyclopentylmethanone (PubChem CID 118544605) has the molecular formula C21H30ClN3O3 and a molecular weight of 407.94 g/mol. Its IUPAC name is [(2R)-4-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-2-propylpiperazin-1-yl]-cyclopentylmethanone.

Molecular Properties

Compound Name[(2R)-4-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-2-propylpiperazin-1-yl]-cyclopentylmethanone
PubChem CID118544605
Molecular FormulaC21H30ClN3O3
Molecular Weight407.94 g/mol
Exact Mass407.20
IUPAC Name[(2R)-4-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-2-propylpiperazin-1-yl]-cyclopentylmethanone
SMILESCCC[C@@H]1CN(Cc2cc(Cl)cc([N+](=O)[O-])c2C)CCN1C(=O)C1CCCC1
InChIInChI=1S/C21H30ClN3O3/c1-3-6-19-14-23(9-10-24(19)21(26)16-7-4-5-8-16)13-17-11-18(22)12-20(15(17)2)25(27)28/h11-12,16,19H,3-10,13-14H2,1-2H3/t19-/m1/s1
InChIKeyLPZSBFXHHFVGPX-LJQANCHMSA-N
XLogP4.56
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.94
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-2-methylpiperazin-1-yl]-(oxan-4-yl)methanone
CID 126744704
3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-methyl-5-nitrobenzonitrile
CID 118541372
tert-butyl (2S)-4-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 118452263
[(2S)-4-[(3-amino-5-chloro-2-methylphenyl)methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone
CID 90204308
N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]butanamide
CID 147091217
(3S)-1-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-3-ethylpiperazine
CID 118550155
(2S)-N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-1-propanoylpyrrolidine-2-carboxamide
CID 118541429
1-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-4-methylsulfonylbutan-2-one
CID 147445686
N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
CID 130201702
N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-(oxan-4-yl)acetamide
CID 130201823
N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
CID 140797059
1-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-3-(1,1-dioxothian-3-yl)propan-2-one
CID 159090548

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-2-propylpiperazin-1-yl]-cyclopentylmethanone?
The IUPAC name of [(2R)-4-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-2-propylpiperazin-1-yl]-cyclopentylmethanone (CID 118544605) is [(2R)-4-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-2-propylpiperazin-1-yl]-cyclopentylmethanone.
What is the SMILES notation for [(2R)-4-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-2-propylpiperazin-1-yl]-cyclopentylmethanone?
The canonical SMILES for [(2R)-4-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-2-propylpiperazin-1-yl]-cyclopentylmethanone is CCC[C@@H]1CN(Cc2cc(Cl)cc([N+](=O)[O-])c2C)CCN1C(=O)C1CCCC1.
What is the InChIKey of [(2R)-4-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-2-propylpiperazin-1-yl]-cyclopentylmethanone?
The InChIKey is LPZSBFXHHFVGPX-LJQANCHMSA-N. The full InChI is InChI=1S/C21H30ClN3O3/c1-3-6-19-14-23(9-10-24(19)21(26)16-7-4-5-8-16)13-17-11-18(22)12-20(15(17)2)25(27)28/h11-12,16,19H,3-10,13-14H2,1-2H3/t19-/m1/s1.
What are the key properties of [(2R)-4-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-2-propylpiperazin-1-yl]-cyclopentylmethanone?
[(2R)-4-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-2-propylpiperazin-1-yl]-cyclopentylmethanone has a molecular weight of 407.94 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-2-propylpiperazin-1-yl]-cyclopentylmethanone is sourced from PubChem (CID 118544605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).