[4-(anilinomethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone

C21H27N3O — CID 10476655

IUPAC[4-(anilinomethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)c2ccc(CNc3ccccc3)cc2)CC1
InChIInChI=1S/C21H27N3O/c1-17(2)23-12-14-24(15-13-23)21(25)19-10-8-18(9-11-19)16-22-20-6-4-3-5-7-20/h3-11,17,22H,12-16H2,1-2H3
InChIKeyJVWZOFDVUXFCCB-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.46
Rot. Bonds5

About [4-(anilinomethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone

[4-(anilinomethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone (PubChem CID 10476655) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is [4-(anilinomethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-(anilinomethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
PubChem CID10476655
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name[4-(anilinomethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)c2ccc(CNc3ccccc3)cc2)CC1
InChIInChI=1S/C21H27N3O/c1-17(2)23-12-14-24(15-13-23)21(25)19-10-8-18(9-11-19)16-22-20-6-4-3-5-7-20/h3-11,17,22H,12-16H2,1-2H3
InChIKeyJVWZOFDVUXFCCB-UHFFFAOYSA-N
XLogP3.46
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [4-(anilinomethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone 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

[4-[(tert-butylamino)methyl]phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 59768410
[4-(naphthalen-2-ylmethylamino)phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 91187389
[4-[[4-(hydroxymethyl)phenyl]methylamino]phenyl]-morpholin-4-ylmethanone
CID 110006533
4-[[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]methyl]benzoic acid
CID 122033835
4-(4-propan-2-ylpiperazine-1-carbonyl)benzonitrile
CID 21025530
[4-(1,3-dithiolan-2-yl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 46602256
[4-[(2S)-butan-2-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 796451
1-propan-2-yl-4-[[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]methyl]piperazine-2,3-dione
CID 53135459
3-(1-benzoylpiperidin-4-yl)-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one
CID 91913389
N-phenyl-4-propan-2-ylpiperazine-1-carbothioamide
CID 45366687
(4-chlorophenyl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
CID 90085028
[4-[1-[4-(naphthalen-2-ylmethylamino)benzoyl]azetidin-3-yl]piperazin-1-yl]-phenylmethanone
CID 59625930

Frequently Asked Questions

What is the IUPAC name of [4-(anilinomethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [4-(anilinomethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone (CID 10476655) is [4-(anilinomethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-(anilinomethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [4-(anilinomethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone is CC(C)N1CCN(C(=O)c2ccc(CNc3ccccc3)cc2)CC1.
What is the InChIKey of [4-(anilinomethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The InChIKey is JVWZOFDVUXFCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-17(2)23-12-14-24(15-13-23)21(25)19-10-8-18(9-11-19)16-22-20-6-4-3-5-7-20/h3-11,17,22H,12-16H2,1-2H3.
What are the key properties of [4-(anilinomethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
[4-(anilinomethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone has a molecular weight of 337.47 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(anilinomethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 10476655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).