(2S)-4-methyl-N-[3-(2-phenoxyethoxymethyl)phenyl]-2-propan-2-ylpiperazine-1-carboxamide

C24H33N3O3 — CID 97257381

IUPAC(2S)-4-methyl-N-[3-(2-phenoxyethoxymethyl)phenyl]-2-propan-2-ylpiperazine-1-carboxamide
SMILESCC(C)[C@H]1CN(C)CCN1C(=O)Nc1cccc(COCCOc2ccccc2)c1
InChIInChI=1S/C24H33N3O3/c1-19(2)23-17-26(3)12-13-27(23)24(28)25-21-9-7-8-20(16-21)18-29-14-15-30-22-10-5-4-6-11-22/h4-11,16,19,23H,12-15,17-18H2,1-3H3,(H,25,28)/t23-/m1/s1
InChIKeyKMAOGAJPCIQAKO-HSZRJFAPSA-N
MW411.55 g/mol
LogP4.09
Rot. Bonds8

About (2S)-4-methyl-N-[3-(2-phenoxyethoxymethyl)phenyl]-2-propan-2-ylpiperazine-1-carboxamide

(2S)-4-methyl-N-[3-(2-phenoxyethoxymethyl)phenyl]-2-propan-2-ylpiperazine-1-carboxamide (PubChem CID 97257381) has the molecular formula C24H33N3O3 and a molecular weight of 411.55 g/mol. Its IUPAC name is (2S)-4-methyl-N-[3-(2-phenoxyethoxymethyl)phenyl]-2-propan-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-4-methyl-N-[3-(2-phenoxyethoxymethyl)phenyl]-2-propan-2-ylpiperazine-1-carboxamide
PubChem CID97257381
Molecular FormulaC24H33N3O3
Molecular Weight411.55 g/mol
Exact Mass411.25
IUPAC Name(2S)-4-methyl-N-[3-(2-phenoxyethoxymethyl)phenyl]-2-propan-2-ylpiperazine-1-carboxamide
SMILESCC(C)[C@H]1CN(C)CCN1C(=O)Nc1cccc(COCCOc2ccccc2)c1
InChIInChI=1S/C24H33N3O3/c1-19(2)23-17-26(3)12-13-27(23)24(28)25-21-9-7-8-20(16-21)18-29-14-15-30-22-10-5-4-6-11-22/h4-11,16,19,23H,12-15,17-18H2,1-3H3,(H,25,28)/t23-/m1/s1
InChIKeyKMAOGAJPCIQAKO-HSZRJFAPSA-N
XLogP4.09
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-4-methyl-N-[3-(2-phenoxyethoxymethyl)phenyl]-2-propan-2-ylpiperazine-1-carboxamide 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

N-[3-(2-phenoxyethoxymethyl)phenyl]-3-piperidin-4-ylbutanamide
CID 119723062
1-methyl-N-[3-(2-phenoxyethoxymethyl)phenyl]pyrazole-4-carboxamide
CID 87006781
2-amino-2-(oxan-4-yl)-N-[3-(2-phenoxyethoxymethyl)phenyl]acetamide;hydrochloride
CID 120787393
N-[3-(2-phenoxyethoxymethyl)phenyl]-2-pyrrolidin-2-ylacetamide
CID 119723072
(2R)-4-benzyl-N-[3-(ethoxymethyl)phenyl]-2-methylpiperazine-1-carboxamide
CID 166231411
(2S)-N-[3-(difluoromethoxy)phenyl]-4-methyl-2-phenylpiperazine-1-carboxamide
CID 51952919
(2R,3S)-2-methyl-N-[3-(2-phenoxyethoxymethyl)phenyl]morpholine-3-carboxamide
CID 120924219
N-[3-(2-methoxyethoxymethyl)phenyl]-4-phenylpiperazine-1-carboxamide
CID 51118836
N-[3-(2-phenoxyethoxymethyl)phenyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119936766
2-methylpropyl N-[3-[[2-(aminomethyl)-4-methylpiperazine-1-carbonyl]amino]phenyl]carbamate
CID 167783612
N-[3-[(3-fluorophenoxy)methyl]phenyl]-2-(2-phenoxyethoxy)acetamide
CID 55761188
4-[[(4-methyl-2-propan-2-ylpiperazine-1-carbonyl)amino]methyl]benzoic acid
CID 122021060

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-N-[3-(2-phenoxyethoxymethyl)phenyl]-2-propan-2-ylpiperazine-1-carboxamide?
The IUPAC name of (2S)-4-methyl-N-[3-(2-phenoxyethoxymethyl)phenyl]-2-propan-2-ylpiperazine-1-carboxamide (CID 97257381) is (2S)-4-methyl-N-[3-(2-phenoxyethoxymethyl)phenyl]-2-propan-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for (2S)-4-methyl-N-[3-(2-phenoxyethoxymethyl)phenyl]-2-propan-2-ylpiperazine-1-carboxamide?
The canonical SMILES for (2S)-4-methyl-N-[3-(2-phenoxyethoxymethyl)phenyl]-2-propan-2-ylpiperazine-1-carboxamide is CC(C)[C@H]1CN(C)CCN1C(=O)Nc1cccc(COCCOc2ccccc2)c1.
What is the InChIKey of (2S)-4-methyl-N-[3-(2-phenoxyethoxymethyl)phenyl]-2-propan-2-ylpiperazine-1-carboxamide?
The InChIKey is KMAOGAJPCIQAKO-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H33N3O3/c1-19(2)23-17-26(3)12-13-27(23)24(28)25-21-9-7-8-20(16-21)18-29-14-15-30-22-10-5-4-6-11-22/h4-11,16,19,23H,12-15,17-18H2,1-3H3,(H,25,28)/t23-/m1/s1.
What are the key properties of (2S)-4-methyl-N-[3-(2-phenoxyethoxymethyl)phenyl]-2-propan-2-ylpiperazine-1-carboxamide?
(2S)-4-methyl-N-[3-(2-phenoxyethoxymethyl)phenyl]-2-propan-2-ylpiperazine-1-carboxamide has a molecular weight of 411.55 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-N-[3-(2-phenoxyethoxymethyl)phenyl]-2-propan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 97257381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).