[(3S)-4-butan-2-yl-3-[(2R)-3-hydroxy-2-[(4-nitrophenyl)methylamino]propyl]piperazin-1-yl]-naphthalen-1-ylmethanone;dihydrochloride

C29H38Cl2N4O4 — CID 67589136

IUPAC[(3S)-4-butan-2-yl-3-[(2R)-3-hydroxy-2-[(4-nitrophenyl)methylamino]propyl]piperazin-1-yl]-naphthalen-1-ylmethanone;dihydrochloride
SMILESCCC(C)N1CCN(C(=O)c2cccc3ccccc23)C[C@@H]1C[C@H](CO)NCc1ccc([N+](=O)[O-])cc1.Cl.Cl
InChIInChI=1S/C29H36N4O4.2ClH/c1-3-21(2)32-16-15-31(29(35)28-10-6-8-23-7-4-5-9-27(23)28)19-26(32)17-24(20-34)30-18-22-11-13-25(14-12-22)33(36)37;;/h4-14,21,24,26,30,34H,3,15-20H2,1-2H3;2*1H/t21?,24-,26+;;/m1../s1
InChIKeyCISMUEMTXYYHAX-SZJWURTPSA-N
MW577.55 g/mol
LogP5.06
Rot. Bonds10

About [(3S)-4-butan-2-yl-3-[(2R)-3-hydroxy-2-[(4-nitrophenyl)methylamino]propyl]piperazin-1-yl]-naphthalen-1-ylmethanone;dihydrochloride

[(3S)-4-butan-2-yl-3-[(2R)-3-hydroxy-2-[(4-nitrophenyl)methylamino]propyl]piperazin-1-yl]-naphthalen-1-ylmethanone;dihydrochloride (PubChem CID 67589136) has the molecular formula C29H38Cl2N4O4 and a molecular weight of 577.55 g/mol. Its IUPAC name is [(3S)-4-butan-2-yl-3-[(2R)-3-hydroxy-2-[(4-nitrophenyl)methylamino]propyl]piperazin-1-yl]-naphthalen-1-ylmethanone;dihydrochloride.

Molecular Properties

Compound Name[(3S)-4-butan-2-yl-3-[(2R)-3-hydroxy-2-[(4-nitrophenyl)methylamino]propyl]piperazin-1-yl]-naphthalen-1-ylmethanone;dihydrochloride
PubChem CID67589136
Molecular FormulaC29H38Cl2N4O4
Molecular Weight577.55 g/mol
Exact Mass576.23
IUPAC Name[(3S)-4-butan-2-yl-3-[(2R)-3-hydroxy-2-[(4-nitrophenyl)methylamino]propyl]piperazin-1-yl]-naphthalen-1-ylmethanone;dihydrochloride
SMILESCCC(C)N1CCN(C(=O)c2cccc3ccccc23)C[C@@H]1C[C@H](CO)NCc1ccc([N+](=O)[O-])cc1.Cl.Cl
InChIInChI=1S/C29H36N4O4.2ClH/c1-3-21(2)32-16-15-31(29(35)28-10-6-8-23-7-4-5-9-27(23)28)19-26(32)17-24(20-34)30-18-22-11-13-25(14-12-22)33(36)37;;/h4-14,21,24,26,30,34H,3,15-20H2,1-2H3;2*1H/t21?,24-,26+;;/m1../s1
InChIKeyCISMUEMTXYYHAX-SZJWURTPSA-N
XLogP5.06
TPSA98.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.55
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(2R)-2-[(4-nitrophenyl)methylamino]butan-1-ol
CID 40727263
[3-butyl-4-[[5-[(4-nitrophenyl)methyl]-1H-imidazol-2-yl]methyl]piperazin-1-yl]-naphthalen-1-ylmethanone
CID 57273898
2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 51278984
1-(naphthalene-1-carbonyl)-N-[2-(4-nitroanilino)ethyl]piperidine-4-carboxamide
CID 41262875
2-[(4-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 60875208
2-[(4-nitrophenyl)methylamino]-N-pentan-3-ylpropanamide
CID 60875982
N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-naphthalen-1-ylacetamide
CID 4191749
2,6-dimethyl-N-[(4-nitrophenyl)methyl]heptan-4-amine
CID 63450301
[4-(2-methylpropyl)piperazin-1-yl]-naphthalen-1-ylmethanone
CID 70229346
(3-methylpiperidin-1-yl)-naphthalen-1-ylmethanone
CID 4284306
naphthalene-1-carboxylic acid;(4-nitrophenyl)methanesulfonic acid
CID 157344982
(2R)-2-(ethylamino)-3-(4-nitrophenyl)propan-1-ol;propane
CID 160747845

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-butan-2-yl-3-[(2R)-3-hydroxy-2-[(4-nitrophenyl)methylamino]propyl]piperazin-1-yl]-naphthalen-1-ylmethanone;dihydrochloride?
The IUPAC name of [(3S)-4-butan-2-yl-3-[(2R)-3-hydroxy-2-[(4-nitrophenyl)methylamino]propyl]piperazin-1-yl]-naphthalen-1-ylmethanone;dihydrochloride (CID 67589136) is [(3S)-4-butan-2-yl-3-[(2R)-3-hydroxy-2-[(4-nitrophenyl)methylamino]propyl]piperazin-1-yl]-naphthalen-1-ylmethanone;dihydrochloride.
What is the SMILES notation for [(3S)-4-butan-2-yl-3-[(2R)-3-hydroxy-2-[(4-nitrophenyl)methylamino]propyl]piperazin-1-yl]-naphthalen-1-ylmethanone;dihydrochloride?
The canonical SMILES for [(3S)-4-butan-2-yl-3-[(2R)-3-hydroxy-2-[(4-nitrophenyl)methylamino]propyl]piperazin-1-yl]-naphthalen-1-ylmethanone;dihydrochloride is CCC(C)N1CCN(C(=O)c2cccc3ccccc23)C[C@@H]1C[C@H](CO)NCc1ccc([N+](=O)[O-])cc1.Cl.Cl.
What is the InChIKey of [(3S)-4-butan-2-yl-3-[(2R)-3-hydroxy-2-[(4-nitrophenyl)methylamino]propyl]piperazin-1-yl]-naphthalen-1-ylmethanone;dihydrochloride?
The InChIKey is CISMUEMTXYYHAX-SZJWURTPSA-N. The full InChI is InChI=1S/C29H36N4O4.2ClH/c1-3-21(2)32-16-15-31(29(35)28-10-6-8-23-7-4-5-9-27(23)28)19-26(32)17-24(20-34)30-18-22-11-13-25(14-12-22)33(36)37;;/h4-14,21,24,26,30,34H,3,15-20H2,1-2H3;2*1H/t21?,24-,26+;;/m1../s1.
What are the key properties of [(3S)-4-butan-2-yl-3-[(2R)-3-hydroxy-2-[(4-nitrophenyl)methylamino]propyl]piperazin-1-yl]-naphthalen-1-ylmethanone;dihydrochloride?
[(3S)-4-butan-2-yl-3-[(2R)-3-hydroxy-2-[(4-nitrophenyl)methylamino]propyl]piperazin-1-yl]-naphthalen-1-ylmethanone;dihydrochloride has a molecular weight of 577.55 g/mol, XLogP of 5.06, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-butan-2-yl-3-[(2R)-3-hydroxy-2-[(4-nitrophenyl)methylamino]propyl]piperazin-1-yl]-naphthalen-1-ylmethanone;dihydrochloride is sourced from PubChem (CID 67589136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).