1-butoxy-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-2-ol;hydrochloride

C17H28ClN3O4 — CID 21228537

IUPAC1-butoxy-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-2-ol;hydrochloride
SMILESCCCCOCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1.Cl
InChIInChI=1S/C17H27N3O4.ClH/c1-2-3-12-24-14-17(21)13-18-8-10-19(11-9-18)15-4-6-16(7-5-15)20(22)23;/h4-7,17,21H,2-3,8-14H2,1H3;1H
InChIKeyBWIJWPPQYIBUQE-UHFFFAOYSA-N
MW373.88 g/mol
LogP2.32
Rot. Bonds9

About 1-butoxy-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-2-ol;hydrochloride

1-butoxy-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-2-ol;hydrochloride (PubChem CID 21228537) has the molecular formula C17H28ClN3O4 and a molecular weight of 373.88 g/mol. Its IUPAC name is 1-butoxy-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-butoxy-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-2-ol;hydrochloride
PubChem CID21228537
Molecular FormulaC17H28ClN3O4
Molecular Weight373.88 g/mol
Exact Mass373.18
IUPAC Name1-butoxy-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-2-ol;hydrochloride
SMILESCCCCOCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1.Cl
InChIInChI=1S/C17H27N3O4.ClH/c1-2-3-12-24-14-17(21)13-18-8-10-19(11-9-18)15-4-6-16(7-5-15)20(22)23;/h4-7,17,21H,2-3,8-14H2,1H3;1H
InChIKeyBWIJWPPQYIBUQE-UHFFFAOYSA-N
XLogP2.32
TPSA79.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.88
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-butoxy-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-2-ol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butoxy-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 3667051
(2R)-1-butoxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 30844662
1-butoxy-3-[4-(3,5-dimethoxyphenyl)piperazin-1-yl]propan-2-ol
CID 3846983
(2S)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-2-ol
CID 66710890
1-butoxy-3-[4-(2,6-dimethylphenyl)piperazin-1-yl]propan-2-ol
CID 3482388
1-butoxy-3-(4-propylpiperazin-1-yl)propan-2-ol
CID 107263711
1-(2,2-diphenylethyl)-4-(4-nitrophenyl)piperazine
CID 2845900
1-butoxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 16958263
1-butoxy-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 107264004
(4-butoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 4032993
(2S)-1-(4-nitrophenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 1122027
1-butoxy-3-[4-(1-hydroxyethyl)piperidin-1-yl]propan-2-ol
CID 107264000

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-2-ol;hydrochloride?
The IUPAC name of 1-butoxy-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-2-ol;hydrochloride (CID 21228537) is 1-butoxy-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-2-ol;hydrochloride.
What is the SMILES notation for 1-butoxy-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-2-ol;hydrochloride?
The canonical SMILES for 1-butoxy-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-2-ol;hydrochloride is CCCCOCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1.Cl.
What is the InChIKey of 1-butoxy-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-2-ol;hydrochloride?
The InChIKey is BWIJWPPQYIBUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O4.ClH/c1-2-3-12-24-14-17(21)13-18-8-10-19(11-9-18)15-4-6-16(7-5-15)20(22)23;/h4-7,17,21H,2-3,8-14H2,1H3;1H.
What are the key properties of 1-butoxy-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-2-ol;hydrochloride?
1-butoxy-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-2-ol;hydrochloride has a molecular weight of 373.88 g/mol, XLogP of 2.32, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-2-ol;hydrochloride is sourced from PubChem (CID 21228537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).