1-[4-(1H-imidazol-5-yl)butyl]piperazine;(E)-1-[4-[4-(1H-imidazol-5-yl)butyl]piperazin-1-yl]-3-phenylprop-2-en-1-one;(E)-3-phenylprop-2-enoic acid

C40H54N8O3 — CID 159783637

IUPAC1-[4-(1H-imidazol-5-yl)butyl]piperazine;(E)-1-[4-[4-(1H-imidazol-5-yl)butyl]piperazin-1-yl]-3-phenylprop-2-en-1-one;(E)-3-phenylprop-2-enoic acid
SMILESO=C(/C=C/c1ccccc1)N1CCN(CCCCc2cnc[nH]2)CC1.O=C(O)/C=C/c1ccccc1.c1ncc(CCCCN2CCNCC2)[nH]1
InChIInChI=1S/C20H26N4O.C11H20N4.C9H8O2/c25-20(10-9-18-6-2-1-3-7-18)24-14-12-23(13-15-24)11-5-4-8-19-16-21-17-22-19;1(3-11-9-13-10-14-11)2-6-15-7-4-12-5-8-15;10-9(11)7-6-8-4-2-1-3-5-8/h1-3,6-7,9-10,16-17H,4-5,8,11-15H2,(H,21,22);9-10,12H,1-8H2,(H,13,14);1-7H,(H,10,11)/b10-9+;;7-6+
InChIKeyNHRGCGPKPWKIJY-PTWMFIMPSA-N
MW694.93 g/mol
LogP5.01
Rot. Bonds14

About 1-[4-(1H-imidazol-5-yl)butyl]piperazine;(E)-1-[4-[4-(1H-imidazol-5-yl)butyl]piperazin-1-yl]-3-phenylprop-2-en-1-one;(E)-3-phenylprop-2-enoic acid

1-[4-(1H-imidazol-5-yl)butyl]piperazine;(E)-1-[4-[4-(1H-imidazol-5-yl)butyl]piperazin-1-yl]-3-phenylprop-2-en-1-one;(E)-3-phenylprop-2-enoic acid (PubChem CID 159783637) has the molecular formula C40H54N8O3 and a molecular weight of 694.93 g/mol. Its IUPAC name is 1-[4-(1H-imidazol-5-yl)butyl]piperazine;(E)-1-[4-[4-(1H-imidazol-5-yl)butyl]piperazin-1-yl]-3-phenylprop-2-en-1-one;(E)-3-phenylprop-2-enoic acid.

Molecular Properties

Compound Name1-[4-(1H-imidazol-5-yl)butyl]piperazine;(E)-1-[4-[4-(1H-imidazol-5-yl)butyl]piperazin-1-yl]-3-phenylprop-2-en-1-one;(E)-3-phenylprop-2-enoic acid
PubChem CID159783637
Molecular FormulaC40H54N8O3
Molecular Weight694.93 g/mol
Exact Mass694.43
IUPAC Name1-[4-(1H-imidazol-5-yl)butyl]piperazine;(E)-1-[4-[4-(1H-imidazol-5-yl)butyl]piperazin-1-yl]-3-phenylprop-2-en-1-one;(E)-3-phenylprop-2-enoic acid
SMILESO=C(/C=C/c1ccccc1)N1CCN(CCCCc2cnc[nH]2)CC1.O=C(O)/C=C/c1ccccc1.c1ncc(CCCCN2CCNCC2)[nH]1
InChIInChI=1S/C20H26N4O.C11H20N4.C9H8O2/c25-20(10-9-18-6-2-1-3-7-18)24-14-12-23(13-15-24)11-5-4-8-19-16-21-17-22-19;1(3-11-9-13-10-14-11)2-6-15-7-4-12-5-8-15;10-9(11)7-6-8-4-2-1-3-5-8/h1-3,6-7,9-10,16-17H,4-5,8,11-15H2,(H,21,22);9-10,12H,1-8H2,(H,13,14);1-7H,(H,10,11)/b10-9+;;7-6+
InChIKeyNHRGCGPKPWKIJY-PTWMFIMPSA-N
XLogP5.01
TPSA133.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.93
LogP ≤ 55.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-(1H-imidazol-5-yl)butyl]piperazin-1-yl]-1-phenylethanone
CID 20641671
(E)-3-phenyl-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
CID 90508586
(E)-1-(4-benzylpiperazin-1-yl)-3-phenylprop-2-en-1-one
CID 717624
pyridin-3-yl 3-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]propanoate
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4-(3-phenylprop-2-enoyl)piperazine-1-carbaldehyde
CID 85433979
(E)-3-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 9048300
3,4-dimethoxy-N-[3-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]propyl]benzamide
CID 141218435
(E)-1-(4-hydroxypiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 43415922
ethyl 2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]acetate
CID 6445279
(E)-3-phenyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 95750059
4-[[4-(3-phenylprop-2-enoyl)piperazin-1-yl]methyl]benzonitrile
CID 75127203
3-(1H-imidazol-5-yl)-1-[4-(1H-indol-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 166247184

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1H-imidazol-5-yl)butyl]piperazine;(E)-1-[4-[4-(1H-imidazol-5-yl)butyl]piperazin-1-yl]-3-phenylprop-2-en-1-one;(E)-3-phenylprop-2-enoic acid?
The IUPAC name of 1-[4-(1H-imidazol-5-yl)butyl]piperazine;(E)-1-[4-[4-(1H-imidazol-5-yl)butyl]piperazin-1-yl]-3-phenylprop-2-en-1-one;(E)-3-phenylprop-2-enoic acid (CID 159783637) is 1-[4-(1H-imidazol-5-yl)butyl]piperazine;(E)-1-[4-[4-(1H-imidazol-5-yl)butyl]piperazin-1-yl]-3-phenylprop-2-en-1-one;(E)-3-phenylprop-2-enoic acid.
What is the SMILES notation for 1-[4-(1H-imidazol-5-yl)butyl]piperazine;(E)-1-[4-[4-(1H-imidazol-5-yl)butyl]piperazin-1-yl]-3-phenylprop-2-en-1-one;(E)-3-phenylprop-2-enoic acid?
The canonical SMILES for 1-[4-(1H-imidazol-5-yl)butyl]piperazine;(E)-1-[4-[4-(1H-imidazol-5-yl)butyl]piperazin-1-yl]-3-phenylprop-2-en-1-one;(E)-3-phenylprop-2-enoic acid is O=C(/C=C/c1ccccc1)N1CCN(CCCCc2cnc[nH]2)CC1.O=C(O)/C=C/c1ccccc1.c1ncc(CCCCN2CCNCC2)[nH]1.
What is the InChIKey of 1-[4-(1H-imidazol-5-yl)butyl]piperazine;(E)-1-[4-[4-(1H-imidazol-5-yl)butyl]piperazin-1-yl]-3-phenylprop-2-en-1-one;(E)-3-phenylprop-2-enoic acid?
The InChIKey is NHRGCGPKPWKIJY-PTWMFIMPSA-N. The full InChI is InChI=1S/C20H26N4O.C11H20N4.C9H8O2/c25-20(10-9-18-6-2-1-3-7-18)24-14-12-23(13-15-24)11-5-4-8-19-16-21-17-22-19;1(3-11-9-13-10-14-11)2-6-15-7-4-12-5-8-15;10-9(11)7-6-8-4-2-1-3-5-8/h1-3,6-7,9-10,16-17H,4-5,8,11-15H2,(H,21,22);9-10,12H,1-8H2,(H,13,14);1-7H,(H,10,11)/b10-9+;;7-6+.
What are the key properties of 1-[4-(1H-imidazol-5-yl)butyl]piperazine;(E)-1-[4-[4-(1H-imidazol-5-yl)butyl]piperazin-1-yl]-3-phenylprop-2-en-1-one;(E)-3-phenylprop-2-enoic acid?
1-[4-(1H-imidazol-5-yl)butyl]piperazine;(E)-1-[4-[4-(1H-imidazol-5-yl)butyl]piperazin-1-yl]-3-phenylprop-2-en-1-one;(E)-3-phenylprop-2-enoic acid has a molecular weight of 694.93 g/mol, XLogP of 5.01, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1H-imidazol-5-yl)butyl]piperazine;(E)-1-[4-[4-(1H-imidazol-5-yl)butyl]piperazin-1-yl]-3-phenylprop-2-en-1-one;(E)-3-phenylprop-2-enoic acid is sourced from PubChem (CID 159783637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).