4-[4-[(propan-2-ylamino)methyl]phenyl]piperazin-2-one

C14H21N3O — CID 43281162

IUPAC4-[4-[(propan-2-ylamino)methyl]phenyl]piperazin-2-one
SMILESCC(C)NCc1ccc(N2CCNC(=O)C2)cc1
InChIInChI=1S/C14H21N3O/c1-11(2)16-9-12-3-5-13(6-4-12)17-8-7-15-14(18)10-17/h3-6,11,16H,7-10H2,1-2H3,(H,15,18)
InChIKeyUZGSURGQYHYJHO-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.12
Rot. Bonds4

About 4-[4-[(propan-2-ylamino)methyl]phenyl]piperazin-2-one

4-[4-[(propan-2-ylamino)methyl]phenyl]piperazin-2-one (PubChem CID 43281162) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 4-[4-[(propan-2-ylamino)methyl]phenyl]piperazin-2-one.

Molecular Properties

Compound Name4-[4-[(propan-2-ylamino)methyl]phenyl]piperazin-2-one
PubChem CID43281162
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name4-[4-[(propan-2-ylamino)methyl]phenyl]piperazin-2-one
SMILESCC(C)NCc1ccc(N2CCNC(=O)C2)cc1
InChIInChI=1S/C14H21N3O/c1-11(2)16-9-12-3-5-13(6-4-12)17-8-7-15-14(18)10-17/h3-6,11,16H,7-10H2,1-2H3,(H,15,18)
InChIKeyUZGSURGQYHYJHO-UHFFFAOYSA-N
XLogP1.12
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-(4-ethylphenyl)piperazin-2-one
CID 117005105
(2S)-2-acetamido-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]propanamide
CID 95766756
4-[5-[(propan-2-ylamino)methyl]-2-pyridinyl]-1,4-diazepan-2-one
CID 80635959
N-[(4-piperidin-1-ylphenyl)methyl]propan-2-amine
CID 7060595
4-[4-(2-aminoethyl)phenyl]piperazin-2-one
CID 83822156
1-benzyl-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 110954064
1-(2-hydroxyethyl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea
CID 51083442
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]propan-2-amine
CID 43280408
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111182203
4-[5-[(propan-2-ylamino)methyl]-1,3-thiazol-2-yl]piperazin-2-one
CID 62750906
3-methylsulfonyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]benzenesulfonamide
CID 55681982
N'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide
CID 110961657

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(propan-2-ylamino)methyl]phenyl]piperazin-2-one?
The IUPAC name of 4-[4-[(propan-2-ylamino)methyl]phenyl]piperazin-2-one (CID 43281162) is 4-[4-[(propan-2-ylamino)methyl]phenyl]piperazin-2-one.
What is the SMILES notation for 4-[4-[(propan-2-ylamino)methyl]phenyl]piperazin-2-one?
The canonical SMILES for 4-[4-[(propan-2-ylamino)methyl]phenyl]piperazin-2-one is CC(C)NCc1ccc(N2CCNC(=O)C2)cc1.
What is the InChIKey of 4-[4-[(propan-2-ylamino)methyl]phenyl]piperazin-2-one?
The InChIKey is UZGSURGQYHYJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-11(2)16-9-12-3-5-13(6-4-12)17-8-7-15-14(18)10-17/h3-6,11,16H,7-10H2,1-2H3,(H,15,18).
What are the key properties of 4-[4-[(propan-2-ylamino)methyl]phenyl]piperazin-2-one?
4-[4-[(propan-2-ylamino)methyl]phenyl]piperazin-2-one has a molecular weight of 247.34 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(propan-2-ylamino)methyl]phenyl]piperazin-2-one is sourced from PubChem (CID 43281162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).