(E)-3-(4-chlorophenyl)-N-[5-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]pentyl]prop-2-enamide

C27H30Cl3N3O2 — CID 44529356

IUPAC(E)-3-(4-chlorophenyl)-N-[5-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]pentyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)NCCCCCN1CCN(C(=O)C=Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C27H30Cl3N3O2/c28-23-9-4-21(5-10-23)7-12-26(34)31-14-2-1-3-15-32-16-18-33(19-17-32)27(35)13-8-22-6-11-24(29)25(30)20-22/h4-13,20H,1-3,14-19H2,(H,31,34)/b12-7+,13-8?
InChIKeyDSLNSSBBWLMIIQ-QLQROWNFSA-N
MW534.92 g/mol
LogP5.80
Rot. Bonds10

About (E)-3-(4-chlorophenyl)-N-[5-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]pentyl]prop-2-enamide

(E)-3-(4-chlorophenyl)-N-[5-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]pentyl]prop-2-enamide (PubChem CID 44529356) has the molecular formula C27H30Cl3N3O2 and a molecular weight of 534.92 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[5-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]pentyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-[5-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]pentyl]prop-2-enamide
PubChem CID44529356
Molecular FormulaC27H30Cl3N3O2
Molecular Weight534.92 g/mol
Exact Mass533.14
IUPAC Name(E)-3-(4-chlorophenyl)-N-[5-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]pentyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)NCCCCCN1CCN(C(=O)C=Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C27H30Cl3N3O2/c28-23-9-4-21(5-10-23)7-12-26(34)31-14-2-1-3-15-32-16-18-33(19-17-32)27(35)13-8-22-6-11-24(29)25(30)20-22/h4-13,20H,1-3,14-19H2,(H,31,34)/b12-7+,13-8?
InChIKeyDSLNSSBBWLMIIQ-QLQROWNFSA-N
XLogP5.80
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.92
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(E)-3-(4-chlorophenyl)-N-[3-[4-[3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 6034169
(E)-3-(4-chlorophenyl)-N-(4-piperidin-1-ylbutyl)prop-2-enamide
CID 110440064
N-(3-chlorophenyl)-4-[6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]hexyl]-1,4-diazepane-1-carboxamide
CID 44529377
4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-(3-fluorophenyl)piperazine-1-carboxamide
CID 44529162
(E)-N-[3-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]propyl]-3-phenylprop-2-enamide
CID 45481261
(E)-3-(4-chlorophenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]prop-2-enamide
CID 110440061
3-(3-chlorophenyl)-N-[3-[4-[3-[3-(3-chlorophenyl)prop-2-enoylamino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 3586028
(E)-3-(4-chlorophenyl)-N-(3-piperazin-1-ylpropyl)prop-2-enamide
CID 43443260
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3,5-dichlorophenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide
CID 44529158
(E)-N-[5-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 44529151
3-(4-methylphenyl)-N-[2-[4-[3-(4-methylphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]prop-2-enamide
CID 2932518
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-(2H-indazol-3-yl)piperidin-1-yl]pentyl]prop-2-enamide
CID 45481124

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-[5-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]pentyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-[5-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]pentyl]prop-2-enamide (CID 44529356) is (E)-3-(4-chlorophenyl)-N-[5-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]pentyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-[5-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]pentyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-[5-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]pentyl]prop-2-enamide is O=C(/C=C/c1ccc(Cl)cc1)NCCCCCN1CCN(C(=O)C=Cc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-[5-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]pentyl]prop-2-enamide?
The InChIKey is DSLNSSBBWLMIIQ-QLQROWNFSA-N. The full InChI is InChI=1S/C27H30Cl3N3O2/c28-23-9-4-21(5-10-23)7-12-26(34)31-14-2-1-3-15-32-16-18-33(19-17-32)27(35)13-8-22-6-11-24(29)25(30)20-22/h4-13,20H,1-3,14-19H2,(H,31,34)/b12-7+,13-8?.
What are the key properties of (E)-3-(4-chlorophenyl)-N-[5-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]pentyl]prop-2-enamide?
(E)-3-(4-chlorophenyl)-N-[5-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]pentyl]prop-2-enamide has a molecular weight of 534.92 g/mol, XLogP of 5.80, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-[5-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]pentyl]prop-2-enamide is sourced from PubChem (CID 44529356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).