(E)-3-(2-iodophenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]prop-2-enamide

C24H30IN3O2 — CID 10940279

IUPAC(E)-3-(2-iodophenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]prop-2-enamide
SMILESCOc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccccc2I)CC1
InChIInChI=1S/C24H30IN3O2/c1-30-23-11-5-4-10-22(23)28-18-16-27(17-19-28)15-7-6-14-26-24(29)13-12-20-8-2-3-9-21(20)25/h2-5,8-13H,6-7,14-19H2,1H3,(H,26,29)/b13-12+
InChIKeyHDDXRHHMVMEBSC-OUKQBFOZSA-N
MW519.43 g/mol
LogP4.03
Rot. Bonds9

About (E)-3-(2-iodophenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]prop-2-enamide

(E)-3-(2-iodophenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]prop-2-enamide (PubChem CID 10940279) has the molecular formula C24H30IN3O2 and a molecular weight of 519.43 g/mol. Its IUPAC name is (E)-3-(2-iodophenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-iodophenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]prop-2-enamide
PubChem CID10940279
Molecular FormulaC24H30IN3O2
Molecular Weight519.43 g/mol
Exact Mass519.14
IUPAC Name(E)-3-(2-iodophenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]prop-2-enamide
SMILESCOc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccccc2I)CC1
InChIInChI=1S/C24H30IN3O2/c1-30-23-11-5-4-10-22(23)28-18-16-27(17-19-28)15-7-6-14-26-24(29)13-12-20-8-2-3-9-21(20)25/h2-5,8-13H,6-7,14-19H2,1H3,(H,26,29)/b13-12+
InChIKeyHDDXRHHMVMEBSC-OUKQBFOZSA-N
XLogP4.03
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.43
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 5639
5-Methylurapidil
CID 5640
GR-103691
CID 4302960
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LR 511
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(2S)-N-tert-butyl-3-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenylpropanamide
CID 6604840
1-(2-(Benzyloxy)phenyl)piperazine
CID 22615724
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarboxamide
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4-fluoro-N-(2-(4-(2-methoxyphenyl)piperazin-1-yl)ethyl)benzamide
CID 13318472
Piperazine, 1-(2-methoxyphenyl)-4-(2-phenylethyl)-
CID 3826471
Acetamide, N-(4-(3-(4-(2-methoxyphenyl)-1-piperazinyl)propoxy)phenyl)-
CID 55421
6-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide
CID 11432177

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-iodophenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-iodophenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]prop-2-enamide (CID 10940279) is (E)-3-(2-iodophenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-iodophenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-iodophenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]prop-2-enamide is COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccccc2I)CC1.
What is the InChIKey of (E)-3-(2-iodophenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]prop-2-enamide?
The InChIKey is HDDXRHHMVMEBSC-OUKQBFOZSA-N. The full InChI is InChI=1S/C24H30IN3O2/c1-30-23-11-5-4-10-22(23)28-18-16-27(17-19-28)15-7-6-14-26-24(29)13-12-20-8-2-3-9-21(20)25/h2-5,8-13H,6-7,14-19H2,1H3,(H,26,29)/b13-12+.
What are the key properties of (E)-3-(2-iodophenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]prop-2-enamide?
(E)-3-(2-iodophenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]prop-2-enamide has a molecular weight of 519.43 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-iodophenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]prop-2-enamide is sourced from PubChem (CID 10940279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).