tris(but-2-enedioic acid);3-[4-[3-(dimethylamino)-1-phenylpropyl]piperazin-1-yl]propan-1-ol

C30H43N3O13 — CID 3067390

IUPACtris(but-2-enedioic acid);3-[4-[3-(dimethylamino)-1-phenylpropyl]piperazin-1-yl]propan-1-ol
SMILESCN(C)CCC(c1ccccc1)N1CCN(CCCO)CC1.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O
InChIInChI=1S/C18H31N3O.3C4H4O4/c1-19(2)11-9-18(17-7-4-3-5-8-17)21-14-12-20(13-15-21)10-6-16-22;3*5-3(6)1-2-4(7)8/h3-5,7-8,18,22H,6,9-16H2,1-2H3;3*1-2H,(H,5,6)(H,7,8)
InChIKeyUONNCAGRWOKDSN-UHFFFAOYSA-N
MW653.68 g/mol
LogP0.81
Rot. Bonds14

About tris(but-2-enedioic acid);3-[4-[3-(dimethylamino)-1-phenylpropyl]piperazin-1-yl]propan-1-ol

tris(but-2-enedioic acid);3-[4-[3-(dimethylamino)-1-phenylpropyl]piperazin-1-yl]propan-1-ol (PubChem CID 3067390) has the molecular formula C30H43N3O13 and a molecular weight of 653.68 g/mol. Its IUPAC name is tris(but-2-enedioic acid);3-[4-[3-(dimethylamino)-1-phenylpropyl]piperazin-1-yl]propan-1-ol.

Molecular Properties

Compound Nametris(but-2-enedioic acid);3-[4-[3-(dimethylamino)-1-phenylpropyl]piperazin-1-yl]propan-1-ol
PubChem CID3067390
Molecular FormulaC30H43N3O13
Molecular Weight653.68 g/mol
Exact Mass653.28
IUPAC Nametris(but-2-enedioic acid);3-[4-[3-(dimethylamino)-1-phenylpropyl]piperazin-1-yl]propan-1-ol
SMILESCN(C)CCC(c1ccccc1)N1CCN(CCCO)CC1.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O
InChIInChI=1S/C18H31N3O.3C4H4O4/c1-19(2)11-9-18(17-7-4-3-5-8-17)21-14-12-20(13-15-21)10-6-16-22;3*5-3(6)1-2-4(7)8/h3-5,7-8,18,22H,6,9-16H2,1-2H3;3*1-2H,(H,5,6)(H,7,8)
InChIKeyUONNCAGRWOKDSN-UHFFFAOYSA-N
XLogP0.81
TPSA253.75 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.68
LogP ≤ 50.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tris(but-2-enedioic acid);3-[4-[3-(dimethylamino)-1-phenylpropyl]piperazin-1-yl]propan-1-ol with MolForge

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Related Compounds

1-butyl-4-(1,3-diphenylpropyl)piperazine
CID 67570000
N-benzhydryl-2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-methylacetamide
CID 51629082
(Z)-but-2-enedioic acid;3-[4-[1-(4-methoxyphenyl)-3-phenylpropyl]piperazin-1-yl]propanenitrile
CID 20840205
(Z)-but-2-enedioic acid;2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethanol
CID 21140422
2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]propanoic acid
CID 114525897
(Z)-but-2-enedioic acid;1-[1-(4-methoxyphenyl)-3-phenylpropyl]-4-methylpiperazine
CID 20840186
3-phenyl-3-pyrrolidin-1-ylpropan-1-ol
CID 83936530
2-[4-(3-phenylbutyl)piperazin-1-yl]propanoic acid
CID 65062408
(E)-but-2-enedioic acid;3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-one
CID 67623511
(2R)-N-(4-fluorophenyl)-2-[4-(3-hydroxypropyl)piperazin-1-yl]-2-phenylacetamide
CID 124514274
N-benzyl-2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-methylacetamide
CID 60645191
1-[3-(dimethylamino)-1-(4-fluorophenyl)propyl]-4-phenylpiperidin-4-ol
CID 72949869

Frequently Asked Questions

What is the IUPAC name of tris(but-2-enedioic acid);3-[4-[3-(dimethylamino)-1-phenylpropyl]piperazin-1-yl]propan-1-ol?
The IUPAC name of tris(but-2-enedioic acid);3-[4-[3-(dimethylamino)-1-phenylpropyl]piperazin-1-yl]propan-1-ol (CID 3067390) is tris(but-2-enedioic acid);3-[4-[3-(dimethylamino)-1-phenylpropyl]piperazin-1-yl]propan-1-ol.
What is the SMILES notation for tris(but-2-enedioic acid);3-[4-[3-(dimethylamino)-1-phenylpropyl]piperazin-1-yl]propan-1-ol?
The canonical SMILES for tris(but-2-enedioic acid);3-[4-[3-(dimethylamino)-1-phenylpropyl]piperazin-1-yl]propan-1-ol is CN(C)CCC(c1ccccc1)N1CCN(CCCO)CC1.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O.
What is the InChIKey of tris(but-2-enedioic acid);3-[4-[3-(dimethylamino)-1-phenylpropyl]piperazin-1-yl]propan-1-ol?
The InChIKey is UONNCAGRWOKDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O.3C4H4O4/c1-19(2)11-9-18(17-7-4-3-5-8-17)21-14-12-20(13-15-21)10-6-16-22;3*5-3(6)1-2-4(7)8/h3-5,7-8,18,22H,6,9-16H2,1-2H3;3*1-2H,(H,5,6)(H,7,8).
What are the key properties of tris(but-2-enedioic acid);3-[4-[3-(dimethylamino)-1-phenylpropyl]piperazin-1-yl]propan-1-ol?
tris(but-2-enedioic acid);3-[4-[3-(dimethylamino)-1-phenylpropyl]piperazin-1-yl]propan-1-ol has a molecular weight of 653.68 g/mol, XLogP of 0.81, 14 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tris(but-2-enedioic acid);3-[4-[3-(dimethylamino)-1-phenylpropyl]piperazin-1-yl]propan-1-ol is sourced from PubChem (CID 3067390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).