1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-oxopyrrolidine-3-carbaldehyde

C17H23N3O2 — CID 138546573

IUPAC1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-oxopyrrolidine-3-carbaldehyde
SMILESCN1CCN(Cc2ccc(N3CC(C=O)CC3=O)cc2)CC1
InChIInChI=1S/C17H23N3O2/c1-18-6-8-19(9-7-18)11-14-2-4-16(5-3-14)20-12-15(13-21)10-17(20)22/h2-5,13,15H,6-12H2,1H3
InChIKeyWCWSTDBLQWBMAG-UHFFFAOYSA-N
MW301.39 g/mol
LogP0.99
Rot. Bonds4

About 1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-oxopyrrolidine-3-carbaldehyde

1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-oxopyrrolidine-3-carbaldehyde (PubChem CID 138546573) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-oxopyrrolidine-3-carbaldehyde.

Molecular Properties

Compound Name1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-oxopyrrolidine-3-carbaldehyde
PubChem CID138546573
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-oxopyrrolidine-3-carbaldehyde
SMILESCN1CCN(Cc2ccc(N3CC(C=O)CC3=O)cc2)CC1
InChIInChI=1S/C17H23N3O2/c1-18-6-8-19(9-7-18)11-14-2-4-16(5-3-14)20-12-15(13-21)10-17(20)22/h2-5,13,15H,6-12H2,1H3
InChIKeyWCWSTDBLQWBMAG-UHFFFAOYSA-N
XLogP0.99
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-oxopyrrolidine-3-carbaldehyde 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

5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 122445928
4-[(4-methylpiperazin-1-yl)methyl]benzaldehyde;dihydrochloride
CID 87711425
5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-sulfonyl chloride
CID 168712798
1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbaldehyde
CID 170357825
4-ethenyl-1-(4-propylphenyl)pyrrolidin-2-one
CID 168684103
1-[4-(morpholin-4-ylmethyl)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672092
(3S)-1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 94077375
1-benzyl-4-methylpiperazine;formic acid
CID 54605116
(4R)-4-(4-benzylpiperazine-1-carbonyl)-1-(4-ethylphenyl)pyrrolidin-2-one
CID 9388978
1-[(4-ethylphenyl)methyl]-4-methylpiperazine
CID 785815
(3S)-1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid;hydrochloride
CID 122445933
1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid;hydrochloride
CID 141499109

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-oxopyrrolidine-3-carbaldehyde?
The IUPAC name of 1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-oxopyrrolidine-3-carbaldehyde (CID 138546573) is 1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-oxopyrrolidine-3-carbaldehyde.
What is the SMILES notation for 1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-oxopyrrolidine-3-carbaldehyde?
The canonical SMILES for 1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-oxopyrrolidine-3-carbaldehyde is CN1CCN(Cc2ccc(N3CC(C=O)CC3=O)cc2)CC1.
What is the InChIKey of 1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-oxopyrrolidine-3-carbaldehyde?
The InChIKey is WCWSTDBLQWBMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-18-6-8-19(9-7-18)11-14-2-4-16(5-3-14)20-12-15(13-21)10-17(20)22/h2-5,13,15H,6-12H2,1H3.
What are the key properties of 1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-oxopyrrolidine-3-carbaldehyde?
1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-oxopyrrolidine-3-carbaldehyde has a molecular weight of 301.39 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-oxopyrrolidine-3-carbaldehyde is sourced from PubChem (CID 138546573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).