(2S)-N-benzyl-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propanamide

C24H33N3O4 — CID 9127696

IUPAC(2S)-N-benzyl-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propanamide
SMILESCOc1ccc(CN2CCN([C@@H](C)C(=O)NCc3ccccc3)CC2)c(OC)c1OC
InChIInChI=1S/C24H33N3O4/c1-18(24(28)25-16-19-8-6-5-7-9-19)27-14-12-26(13-15-27)17-20-10-11-21(29-2)23(31-4)22(20)30-3/h5-11,18H,12-17H2,1-4H3,(H,25,28)/t18-/m0/s1
InChIKeyURQVQOGNNMUMCO-SFHVURJKSA-N
MW427.55 g/mol
LogP2.53
Rot. Bonds9

About (2S)-N-benzyl-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propanamide

(2S)-N-benzyl-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propanamide (PubChem CID 9127696) has the molecular formula C24H33N3O4 and a molecular weight of 427.55 g/mol. Its IUPAC name is (2S)-N-benzyl-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-benzyl-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propanamide
PubChem CID9127696
Molecular FormulaC24H33N3O4
Molecular Weight427.55 g/mol
Exact Mass427.25
IUPAC Name(2S)-N-benzyl-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propanamide
SMILESCOc1ccc(CN2CCN([C@@H](C)C(=O)NCc3ccccc3)CC2)c(OC)c1OC
InChIInChI=1S/C24H33N3O4/c1-18(24(28)25-16-19-8-6-5-7-9-19)27-14-12-26(13-15-27)17-20-10-11-21(29-2)23(31-4)22(20)30-3/h5-11,18H,12-17H2,1-4H3,(H,25,28)/t18-/m0/s1
InChIKeyURQVQOGNNMUMCO-SFHVURJKSA-N
XLogP2.53
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-N-benzyl-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propanamide 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

methyl N-[(2R)-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propanoyl]carbamate
CID 9127899
(2S)-N-(methylcarbamoyl)-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propanamide
CID 9127707
(2R)-N-(3-methylphenyl)-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propanamide
CID 9127732
N-benzyl-2-[4-(2-hydroxyethyl)piperazin-1-yl]propanamide
CID 110877703
(2S)-N-benzyl-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide
CID 9266113
(2R)-N-benzyl-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide
CID 9266116
(2R,3R)-3-N-benzyl-2-N-[(2S)-4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]oxirane-2,3-dicarboxamide
CID 57175965
(2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 9127748
1-[(2S)-butan-2-yl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 787037
phenyl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1148101
(2R)-2-(4-benzylpiperazin-1-yl)-N-(2-methoxyethyl)propanamide
CID 9275184
1-[(2S)-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propanoyl]imidazolidin-2-one
CID 9127914

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propanamide?
The IUPAC name of (2S)-N-benzyl-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propanamide (CID 9127696) is (2S)-N-benzyl-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propanamide.
What is the SMILES notation for (2S)-N-benzyl-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propanamide?
The canonical SMILES for (2S)-N-benzyl-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propanamide is COc1ccc(CN2CCN([C@@H](C)C(=O)NCc3ccccc3)CC2)c(OC)c1OC.
What is the InChIKey of (2S)-N-benzyl-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propanamide?
The InChIKey is URQVQOGNNMUMCO-SFHVURJKSA-N. The full InChI is InChI=1S/C24H33N3O4/c1-18(24(28)25-16-19-8-6-5-7-9-19)27-14-12-26(13-15-27)17-20-10-11-21(29-2)23(31-4)22(20)30-3/h5-11,18H,12-17H2,1-4H3,(H,25,28)/t18-/m0/s1.
What are the key properties of (2S)-N-benzyl-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propanamide?
(2S)-N-benzyl-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propanamide has a molecular weight of 427.55 g/mol, XLogP of 2.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 9127696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).