(Z)-N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-3-(2-methoxyphenyl)prop-2-enamide

C30H33FN4O3 — CID 16665178

IUPAC(Z)-N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-3-(2-methoxyphenyl)prop-2-enamide
SMILESCCNC(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)/C=C\c3ccccc3OC)cc2F)CC1
InChIInChI=1S/C30H33FN4O3/c1-3-32-30(37)29(23-10-5-4-6-11-23)35-19-17-34(18-20-35)26-15-14-24(21-25(26)31)33-28(36)16-13-22-9-7-8-12-27(22)38-2/h4-16,21,29H,3,17-20H2,1-2H3,(H,32,37)(H,33,36)/b16-13-
InChIKeyHPVUPHQMNVHHHK-SSZFMOIBSA-N
MW516.62 g/mol
LogP4.49
Rot. Bonds9

About (Z)-N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-3-(2-methoxyphenyl)prop-2-enamide

(Z)-N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-3-(2-methoxyphenyl)prop-2-enamide (PubChem CID 16665178) has the molecular formula C30H33FN4O3 and a molecular weight of 516.62 g/mol. Its IUPAC name is (Z)-N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-3-(2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-3-(2-methoxyphenyl)prop-2-enamide
PubChem CID16665178
Molecular FormulaC30H33FN4O3
Molecular Weight516.62 g/mol
Exact Mass516.25
IUPAC Name(Z)-N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-3-(2-methoxyphenyl)prop-2-enamide
SMILESCCNC(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)/C=C\c3ccccc3OC)cc2F)CC1
InChIInChI=1S/C30H33FN4O3/c1-3-32-30(37)29(23-10-5-4-6-11-23)35-19-17-34(18-20-35)26-15-14-24(21-25(26)31)33-28(36)16-13-22-9-7-8-12-27(22)38-2/h4-16,21,29H,3,17-20H2,1-2H3,(H,32,37)(H,33,36)/b16-13-
InChIKeyHPVUPHQMNVHHHK-SSZFMOIBSA-N
XLogP4.49
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.62
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-3-(2-methoxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-3-(2-methoxyphenyl)prop-2-enamide (CID 16665178) is (Z)-N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-3-(2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-3-(2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-3-(2-methoxyphenyl)prop-2-enamide is CCNC(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)/C=C\c3ccccc3OC)cc2F)CC1.
What is the InChIKey of (Z)-N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-3-(2-methoxyphenyl)prop-2-enamide?
The InChIKey is HPVUPHQMNVHHHK-SSZFMOIBSA-N. The full InChI is InChI=1S/C30H33FN4O3/c1-3-32-30(37)29(23-10-5-4-6-11-23)35-19-17-34(18-20-35)26-15-14-24(21-25(26)31)33-28(36)16-13-22-9-7-8-12-27(22)38-2/h4-16,21,29H,3,17-20H2,1-2H3,(H,32,37)(H,33,36)/b16-13-.
What are the key properties of (Z)-N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-3-(2-methoxyphenyl)prop-2-enamide?
(Z)-N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-3-(2-methoxyphenyl)prop-2-enamide has a molecular weight of 516.62 g/mol, XLogP of 4.49, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-3-(2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 16665178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).