(Z)-2-(3-chlorophenyl)-3-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]but-2-enal

C22H25ClN2O2 — CID 174250399

IUPAC(Z)-2-(3-chlorophenyl)-3-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]but-2-enal
SMILESCOc1cc(N2CCN(C)CC2)ccc1/C(C)=C(\C=O)c1cccc(Cl)c1
InChIInChI=1S/C22H25ClN2O2/c1-16(21(15-26)17-5-4-6-18(23)13-17)20-8-7-19(14-22(20)27-3)25-11-9-24(2)10-12-25/h4-8,13-15H,9-12H2,1-3H3/b21-16+
InChIKeyYWJXVBMXEMQFTH-LTGZKZEYSA-N
MW384.91 g/mol
LogP4.23
Rot. Bonds5

About (Z)-2-(3-chlorophenyl)-3-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]but-2-enal

(Z)-2-(3-chlorophenyl)-3-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]but-2-enal (PubChem CID 174250399) has the molecular formula C22H25ClN2O2 and a molecular weight of 384.91 g/mol. Its IUPAC name is (Z)-2-(3-chlorophenyl)-3-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]but-2-enal.

Molecular Properties

Compound Name(Z)-2-(3-chlorophenyl)-3-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]but-2-enal
PubChem CID174250399
Molecular FormulaC22H25ClN2O2
Molecular Weight384.91 g/mol
Exact Mass384.16
IUPAC Name(Z)-2-(3-chlorophenyl)-3-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]but-2-enal
SMILESCOc1cc(N2CCN(C)CC2)ccc1/C(C)=C(\C=O)c1cccc(Cl)c1
InChIInChI=1S/C22H25ClN2O2/c1-16(21(15-26)17-5-4-6-18(23)13-17)20-8-7-19(14-22(20)27-3)25-11-9-24(2)10-12-25/h4-8,13-15H,9-12H2,1-3H3/b21-16+
InChIKeyYWJXVBMXEMQFTH-LTGZKZEYSA-N
XLogP4.23
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (Z)-2-(3-chlorophenyl)-3-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]but-2-enal 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

2-methoxy-4-(4-methylpiperazin-1-yl)benzoyl chloride
CID 142792187
1-(4-chloro-3-methoxyphenyl)-4-methylpiperazine
CID 143061679
methyl 2-methoxy-4-(4-methylpiperazin-1-yl)benzoate
CID 66996253
1-(3-chloro-4-methoxyphenyl)-4-(3-chlorophenyl)piperazine
CID 110452715
1-(3-chlorophenyl)-4-methyl-1,4-diazepane
CID 141138557
2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methylpiperazin-1-yl)acetaldehyde
CID 87580342
[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]boronic acid
CID 124926588
1-(3,4-dimethoxyphenyl)-4-methylpiperazine
CID 21363782
2-(3-chlorophenyl)-N-[2-methoxy-5-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 110668062
methyl 2-chloro-4-(4-methylpiperazin-1-yl)benzoate
CID 122129607
(5-chloro-4-hydroxy-2-methoxyphenyl)-[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]methanone
CID 130414754
methyl 2-methoxy-5-(4-methylpiperazin-1-yl)benzoate
CID 176816359

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(3-chlorophenyl)-3-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]but-2-enal?
The IUPAC name of (Z)-2-(3-chlorophenyl)-3-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]but-2-enal (CID 174250399) is (Z)-2-(3-chlorophenyl)-3-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]but-2-enal.
What is the SMILES notation for (Z)-2-(3-chlorophenyl)-3-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]but-2-enal?
The canonical SMILES for (Z)-2-(3-chlorophenyl)-3-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]but-2-enal is COc1cc(N2CCN(C)CC2)ccc1/C(C)=C(\C=O)c1cccc(Cl)c1.
What is the InChIKey of (Z)-2-(3-chlorophenyl)-3-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]but-2-enal?
The InChIKey is YWJXVBMXEMQFTH-LTGZKZEYSA-N. The full InChI is InChI=1S/C22H25ClN2O2/c1-16(21(15-26)17-5-4-6-18(23)13-17)20-8-7-19(14-22(20)27-3)25-11-9-24(2)10-12-25/h4-8,13-15H,9-12H2,1-3H3/b21-16+.
What are the key properties of (Z)-2-(3-chlorophenyl)-3-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]but-2-enal?
(Z)-2-(3-chlorophenyl)-3-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]but-2-enal has a molecular weight of 384.91 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(3-chlorophenyl)-3-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]but-2-enal is sourced from PubChem (CID 174250399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).