1-(4-nitrophenoxy)-3-[4-(3-phenylpropyl)piperazin-1-yl]propan-2-ol

C22H29N3O4 — CID 3856079

IUPAC1-(4-nitrophenoxy)-3-[4-(3-phenylpropyl)piperazin-1-yl]propan-2-ol
SMILESO=[N+]([O-])c1ccc(OCC(O)CN2CCN(CCCc3ccccc3)CC2)cc1
InChIInChI=1S/C22H29N3O4/c26-21(18-29-22-10-8-20(9-11-22)25(27)28)17-24-15-13-23(14-16-24)12-4-7-19-5-2-1-3-6-19/h1-3,5-6,8-11,21,26H,4,7,12-18H2
InChIKeyJAPCKUNSRPWHNE-UHFFFAOYSA-N
MW399.49 g/mol
LogP2.58
Rot. Bonds10

About 1-(4-nitrophenoxy)-3-[4-(3-phenylpropyl)piperazin-1-yl]propan-2-ol

1-(4-nitrophenoxy)-3-[4-(3-phenylpropyl)piperazin-1-yl]propan-2-ol (PubChem CID 3856079) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is 1-(4-nitrophenoxy)-3-[4-(3-phenylpropyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-(4-nitrophenoxy)-3-[4-(3-phenylpropyl)piperazin-1-yl]propan-2-ol
PubChem CID3856079
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name1-(4-nitrophenoxy)-3-[4-(3-phenylpropyl)piperazin-1-yl]propan-2-ol
SMILESO=[N+]([O-])c1ccc(OCC(O)CN2CCN(CCCc3ccccc3)CC2)cc1
InChIInChI=1S/C22H29N3O4/c26-21(18-29-22-10-8-20(9-11-22)25(27)28)17-24-15-13-23(14-16-24)12-4-7-19-5-2-1-3-6-19/h1-3,5-6,8-11,21,26H,4,7,12-18H2
InChIKeyJAPCKUNSRPWHNE-UHFFFAOYSA-N
XLogP2.58
TPSA79.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.58
H-Bond Donors ≤ 51
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

(2S)-1-(4-nitrophenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 1122027
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-nitrophenoxy)propan-2-ol
CID 3731246
1-(4-nitrophenoxy)-3-phenoxypropan-2-ol
CID 10493641
1-[4-[2-hydroxy-3-[4-(2-phenoxyethyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(2-phenoxyethyl)piperazin-1-yl]propan-2-ol
CID 4234342
1-(benzylamino)-3-(4-nitrophenoxy)propan-2-ol
CID 42614705
4-(4-nitrophenoxy)-4-phenyl-1-(3-phenylpropyl)piperidine
CID 20536583
1-[4-(2,4-difluorophenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol
CID 3865477
1-[4-(2,3-dimethoxyphenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol
CID 139928879
1-anilino-3-(4-nitrophenoxy)propan-2-ol
CID 2883975
(2R)-1-(4-benzylpiperazin-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 991009
1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 2938679
ethyl 1-[2-hydroxy-3-(4-nitrophenoxy)propyl]piperidine-4-carboxylate
CID 3409235

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenoxy)-3-[4-(3-phenylpropyl)piperazin-1-yl]propan-2-ol?
The IUPAC name of 1-(4-nitrophenoxy)-3-[4-(3-phenylpropyl)piperazin-1-yl]propan-2-ol (CID 3856079) is 1-(4-nitrophenoxy)-3-[4-(3-phenylpropyl)piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-(4-nitrophenoxy)-3-[4-(3-phenylpropyl)piperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-(4-nitrophenoxy)-3-[4-(3-phenylpropyl)piperazin-1-yl]propan-2-ol is O=[N+]([O-])c1ccc(OCC(O)CN2CCN(CCCc3ccccc3)CC2)cc1.
What is the InChIKey of 1-(4-nitrophenoxy)-3-[4-(3-phenylpropyl)piperazin-1-yl]propan-2-ol?
The InChIKey is JAPCKUNSRPWHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c26-21(18-29-22-10-8-20(9-11-22)25(27)28)17-24-15-13-23(14-16-24)12-4-7-19-5-2-1-3-6-19/h1-3,5-6,8-11,21,26H,4,7,12-18H2.
What are the key properties of 1-(4-nitrophenoxy)-3-[4-(3-phenylpropyl)piperazin-1-yl]propan-2-ol?
1-(4-nitrophenoxy)-3-[4-(3-phenylpropyl)piperazin-1-yl]propan-2-ol has a molecular weight of 399.49 g/mol, XLogP of 2.58, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenoxy)-3-[4-(3-phenylpropyl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 3856079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).