acetylene;(E)-N,N-diethyl-1-[4-[3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-yl]but-1-en-1-amine

C36H44N2O2 — CID 142029193

IUPACacetylene;(E)-N,N-diethyl-1-[4-[3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-yl]but-1-en-1-amine
SMILESC#C.CC/C=C(\c1cc2c(OCCCN3CCC(c4ccc5ccccc5c4)CC3)cccc2o1)N(CC)CC
InChIInChI=1S/C34H42N2O2.C2H2/c1-4-11-31(36(5-2)6-3)34-25-30-32(14-9-15-33(30)38-34)37-23-10-20-35-21-18-27(19-22-35)29-17-16-26-12-7-8-13-28(26)24-29;1-2/h7-9,11-17,24-25,27H,4-6,10,18-23H2,1-3H3;1-2H/b31-11+;
InChIKeyIVAWOURYJNZVSE-AZYUAZSFSA-N
MW536.76 g/mol
LogP8.58
Rot. Bonds11

About acetylene;(E)-N,N-diethyl-1-[4-[3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-yl]but-1-en-1-amine

acetylene;(E)-N,N-diethyl-1-[4-[3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-yl]but-1-en-1-amine (PubChem CID 142029193) has the molecular formula C36H44N2O2 and a molecular weight of 536.76 g/mol. Its IUPAC name is acetylene;(E)-N,N-diethyl-1-[4-[3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-yl]but-1-en-1-amine.

Molecular Properties

Compound Nameacetylene;(E)-N,N-diethyl-1-[4-[3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-yl]but-1-en-1-amine
PubChem CID142029193
Molecular FormulaC36H44N2O2
Molecular Weight536.76 g/mol
Exact Mass536.34
IUPAC Nameacetylene;(E)-N,N-diethyl-1-[4-[3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-yl]but-1-en-1-amine
SMILESC#C.CC/C=C(\c1cc2c(OCCCN3CCC(c4ccc5ccccc5c4)CC3)cccc2o1)N(CC)CC
InChIInChI=1S/C34H42N2O2.C2H2/c1-4-11-31(36(5-2)6-3)34-25-30-32(14-9-15-33(30)38-34)37-23-10-20-35-21-18-27(19-22-35)29-17-16-26-12-7-8-13-28(26)24-29;1-2/h7-9,11-17,24-25,27H,4-6,10,18-23H2,1-3H3;1-2H/b31-11+;
InChIKeyIVAWOURYJNZVSE-AZYUAZSFSA-N
XLogP8.58
TPSA28.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.76
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze acetylene;(E)-N,N-diethyl-1-[4-[3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-yl]but-1-en-1-amine 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-[[2-(1-hydroxyethyl)-1-benzofuran-4-yl]oxy]-3-(4-naphthalen-2-ylpiperidin-1-yl)propan-2-ol
CID 22729129
N,N-dimethyl-4-[3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzothiophene-2-carboxamide
CID 142029182
(C-methoxycarbonimidoyl) 4-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propoxy]-1-benzofuran-2-carboximidate
CID 142029295
ethanimidoyl 4-[3-[4-(1-methyl-2,3-dihydroindol-5-yl)piperidin-1-yl]propoxy]-1-benzofuran-2-carboximidate
CID 142029398
1-aminoethyl 4-[3-[4-(3,4-dihydro-2H-chromen-6-yl)piperidin-1-yl]propoxy]-1-benzofuran-2-carboximidate
CID 142029198
(C-methylsulfanylcarbonimidoyl) 4-[(2R)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-carboximidate
CID 142029351
3-[2-[3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one
CID 139825746
2-[4-[3-[4-(3,4-dichlorophenyl)piperidin-1-yl]propoxy]-1-benzofuran-2-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 142029186
N,N-diethyl-4-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-carboxamide;[4-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-yl]-morpholin-4-ylmethanone;[4-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-yl]-pyrrolidin-1-ylmethanone;4-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-N,N-dimethyl-1-benzofuran-2-carboxamide;4-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-N-methyl-1-benzofuran-2-carboxamide
CID 158351522
[5-[3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone
CID 142029139
acetylene;4-[3-[4-[3,4-bis(ethenyl)phenyl]piperidin-1-yl]propoxy]-N,N-dimethyl-1-benzothiophene-2-carboxamide
CID 142029125
6-fluoro-3-[1-[3-(7-fluoronaphthalen-1-yl)oxypropyl]piperidin-4-yl]-1,2-benzoxazole;hydrochloride
CID 70245042

Frequently Asked Questions

What is the IUPAC name of acetylene;(E)-N,N-diethyl-1-[4-[3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-yl]but-1-en-1-amine?
The IUPAC name of acetylene;(E)-N,N-diethyl-1-[4-[3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-yl]but-1-en-1-amine (CID 142029193) is acetylene;(E)-N,N-diethyl-1-[4-[3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-yl]but-1-en-1-amine.
What is the SMILES notation for acetylene;(E)-N,N-diethyl-1-[4-[3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-yl]but-1-en-1-amine?
The canonical SMILES for acetylene;(E)-N,N-diethyl-1-[4-[3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-yl]but-1-en-1-amine is C#C.CC/C=C(\c1cc2c(OCCCN3CCC(c4ccc5ccccc5c4)CC3)cccc2o1)N(CC)CC.
What is the InChIKey of acetylene;(E)-N,N-diethyl-1-[4-[3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-yl]but-1-en-1-amine?
The InChIKey is IVAWOURYJNZVSE-AZYUAZSFSA-N. The full InChI is InChI=1S/C34H42N2O2.C2H2/c1-4-11-31(36(5-2)6-3)34-25-30-32(14-9-15-33(30)38-34)37-23-10-20-35-21-18-27(19-22-35)29-17-16-26-12-7-8-13-28(26)24-29;1-2/h7-9,11-17,24-25,27H,4-6,10,18-23H2,1-3H3;1-2H/b31-11+;.
What are the key properties of acetylene;(E)-N,N-diethyl-1-[4-[3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-yl]but-1-en-1-amine?
acetylene;(E)-N,N-diethyl-1-[4-[3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-yl]but-1-en-1-amine has a molecular weight of 536.76 g/mol, XLogP of 8.58, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(E)-N,N-diethyl-1-[4-[3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-yl]but-1-en-1-amine is sourced from PubChem (CID 142029193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).