(E)-but-2-enedioic acid;N-[3-[4-[2-(1-methoxypropyl)phenyl]piperazin-1-yl]propyl]-2,2-diphenylacetamide

C35H43N3O6 — CID 162332739

IUPAC(E)-but-2-enedioic acid;N-[3-[4-[2-(1-methoxypropyl)phenyl]piperazin-1-yl]propyl]-2,2-diphenylacetamide
SMILESCCC(OC)c1ccccc1N1CCN(CCCNC(=O)C(c2ccccc2)c2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C31H39N3O2.C4H4O4/c1-3-29(36-2)27-17-10-11-18-28(27)34-23-21-33(22-24-34)20-12-19-32-31(35)30(25-13-6-4-7-14-25)26-15-8-5-9-16-26;5-3(6)1-2-4(7)8/h4-11,13-18,29-30H,3,12,19-24H2,1-2H3,(H,32,35);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyKVYIXTIZLDBHLS-WLHGVMLRSA-N
MW601.74 g/mol
LogP4.96
Rot. Bonds13

About (E)-but-2-enedioic acid;N-[3-[4-[2-(1-methoxypropyl)phenyl]piperazin-1-yl]propyl]-2,2-diphenylacetamide

(E)-but-2-enedioic acid;N-[3-[4-[2-(1-methoxypropyl)phenyl]piperazin-1-yl]propyl]-2,2-diphenylacetamide (PubChem CID 162332739) has the molecular formula C35H43N3O6 and a molecular weight of 601.74 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N-[3-[4-[2-(1-methoxypropyl)phenyl]piperazin-1-yl]propyl]-2,2-diphenylacetamide.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N-[3-[4-[2-(1-methoxypropyl)phenyl]piperazin-1-yl]propyl]-2,2-diphenylacetamide
PubChem CID162332739
Molecular FormulaC35H43N3O6
Molecular Weight601.74 g/mol
Exact Mass601.32
IUPAC Name(E)-but-2-enedioic acid;N-[3-[4-[2-(1-methoxypropyl)phenyl]piperazin-1-yl]propyl]-2,2-diphenylacetamide
SMILESCCC(OC)c1ccccc1N1CCN(CCCNC(=O)C(c2ccccc2)c2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C31H39N3O2.C4H4O4/c1-3-29(36-2)27-17-10-11-18-28(27)34-23-21-33(22-24-34)20-12-19-32-31(35)30(25-13-6-4-7-14-25)26-15-8-5-9-16-26;5-3(6)1-2-4(7)8/h4-11,13-18,29-30H,3,12,19-24H2,1-2H3,(H,32,35);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyKVYIXTIZLDBHLS-WLHGVMLRSA-N
XLogP4.96
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.74
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-but-2-enedioic acid;N-[3-[4-[2-(1-methoxypropyl)phenyl]piperazin-1-yl]propyl]-2,2-diphenylacetamide with MolForge

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Related Compounds

(2R)-N-[3-(4-hydroxypiperidin-1-yl)propyl]-2-methoxy-2-phenylacetamide
CID 110021427
N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-2,2-diphenylacetamide
CID 56518010
methyl N-[3-[4-(2-propan-2-ylsulfanylphenyl)piperazin-1-yl]propyl]carbamate
CID 97355649
2-[(2,2-diphenylacetyl)amino]-4-methyl-N-[1-(3-morpholin-4-ylpropylamino)-1-oxobutan-2-yl]pentanamide
CID 11512168
(2S,3R)-N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butyl]-3-methyl-2-phenylpentanamide
CID 97025367
N-[3-(4-benzylpiperidin-1-yl)propyl]-2,2-bis(4-chlorophenyl)acetamide
CID 122188500
(E)-but-2-enedioic acid;ethyl 7-[4-(2-methoxyphenyl)piperazin-1-yl]heptanoate
CID 13302197
2-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]-2-phenylacetamide
CID 61251743
1-[3-[4-(2-methoxy-2-phenylethyl)piperazin-1-yl]-2-methylphenyl]propan-1-one;dihydrochloride
CID 21128216
propyl N-[3-[4-(2-propylsulfanylphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride
CID 117067112
ethyl 2-phenyl-2-(2-piperidin-1-ylphenyl)acetate
CID 54107897
N-[3-(azepan-1-yl)propyl]-2-[ethyl(methyl)amino]-2-phenylacetamide
CID 56510564

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;N-[3-[4-[2-(1-methoxypropyl)phenyl]piperazin-1-yl]propyl]-2,2-diphenylacetamide?
The IUPAC name of (E)-but-2-enedioic acid;N-[3-[4-[2-(1-methoxypropyl)phenyl]piperazin-1-yl]propyl]-2,2-diphenylacetamide (CID 162332739) is (E)-but-2-enedioic acid;N-[3-[4-[2-(1-methoxypropyl)phenyl]piperazin-1-yl]propyl]-2,2-diphenylacetamide.
What is the SMILES notation for (E)-but-2-enedioic acid;N-[3-[4-[2-(1-methoxypropyl)phenyl]piperazin-1-yl]propyl]-2,2-diphenylacetamide?
The canonical SMILES for (E)-but-2-enedioic acid;N-[3-[4-[2-(1-methoxypropyl)phenyl]piperazin-1-yl]propyl]-2,2-diphenylacetamide is CCC(OC)c1ccccc1N1CCN(CCCNC(=O)C(c2ccccc2)c2ccccc2)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N-[3-[4-[2-(1-methoxypropyl)phenyl]piperazin-1-yl]propyl]-2,2-diphenylacetamide?
The InChIKey is KVYIXTIZLDBHLS-WLHGVMLRSA-N. The full InChI is InChI=1S/C31H39N3O2.C4H4O4/c1-3-29(36-2)27-17-10-11-18-28(27)34-23-21-33(22-24-34)20-12-19-32-31(35)30(25-13-6-4-7-14-25)26-15-8-5-9-16-26;5-3(6)1-2-4(7)8/h4-11,13-18,29-30H,3,12,19-24H2,1-2H3,(H,32,35);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;N-[3-[4-[2-(1-methoxypropyl)phenyl]piperazin-1-yl]propyl]-2,2-diphenylacetamide?
(E)-but-2-enedioic acid;N-[3-[4-[2-(1-methoxypropyl)phenyl]piperazin-1-yl]propyl]-2,2-diphenylacetamide has a molecular weight of 601.74 g/mol, XLogP of 4.96, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;N-[3-[4-[2-(1-methoxypropyl)phenyl]piperazin-1-yl]propyl]-2,2-diphenylacetamide is sourced from PubChem (CID 162332739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).