(4-amino-2-methylphenyl)-[(3S)-3,4-dimethylpiperazin-1-yl]methanone

C14H21N3O — CID 172578259

IUPAC(4-amino-2-methylphenyl)-[(3S)-3,4-dimethylpiperazin-1-yl]methanone
SMILESCc1cc(N)ccc1C(=O)N1CCN(C)[C@@H](C)C1
InChIInChI=1S/C14H21N3O/c1-10-8-12(15)4-5-13(10)14(18)17-7-6-16(3)11(2)9-17/h4-5,8,11H,6-7,9,15H2,1-3H3/t11-/m0/s1
InChIKeyQHWONEDKJUWLOH-NSHDSACASA-N
MW247.34 g/mol
LogP1.35
Rot. Bonds1

About (4-amino-2-methylphenyl)-[(3S)-3,4-dimethylpiperazin-1-yl]methanone

(4-amino-2-methylphenyl)-[(3S)-3,4-dimethylpiperazin-1-yl]methanone (PubChem CID 172578259) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is (4-amino-2-methylphenyl)-[(3S)-3,4-dimethylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-amino-2-methylphenyl)-[(3S)-3,4-dimethylpiperazin-1-yl]methanone
PubChem CID172578259
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name(4-amino-2-methylphenyl)-[(3S)-3,4-dimethylpiperazin-1-yl]methanone
SMILESCc1cc(N)ccc1C(=O)N1CCN(C)[C@@H](C)C1
InChIInChI=1S/C14H21N3O/c1-10-8-12(15)4-5-13(10)14(18)17-7-6-16(3)11(2)9-17/h4-5,8,11H,6-7,9,15H2,1-3H3/t11-/m0/s1
InChIKeyQHWONEDKJUWLOH-NSHDSACASA-N
XLogP1.35
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dimethylpiperazin-1-yl)-(4-hydroxy-2-methylphenyl)methanone
CID 103873477
(5-amino-2-fluorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 63604305
(2-amino-4-bromophenyl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 79722595
(4-amino-2-methylphenyl)-(azetidin-1-yl)methanone
CID 130546505
(5-amino-1H-indazol-3-yl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 63604993
(2-amino-5-fluorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 55217325
(4-amino-2-methylphenyl)-(4-ethylpiperazin-1-yl)methanone
CID 57431451
(3-bromo-4-methylphenyl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 79595257
(3-amino-4-pyridinyl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 105070123
(4-bromo-2-fluorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 55215467
(4-amino-1H-pyrrol-2-yl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 63604483
4-(4-amino-2-methylbenzoyl)morpholine-2-carbonitrile
CID 79664102

Frequently Asked Questions

What is the IUPAC name of (4-amino-2-methylphenyl)-[(3S)-3,4-dimethylpiperazin-1-yl]methanone?
The IUPAC name of (4-amino-2-methylphenyl)-[(3S)-3,4-dimethylpiperazin-1-yl]methanone (CID 172578259) is (4-amino-2-methylphenyl)-[(3S)-3,4-dimethylpiperazin-1-yl]methanone.
What is the SMILES notation for (4-amino-2-methylphenyl)-[(3S)-3,4-dimethylpiperazin-1-yl]methanone?
The canonical SMILES for (4-amino-2-methylphenyl)-[(3S)-3,4-dimethylpiperazin-1-yl]methanone is Cc1cc(N)ccc1C(=O)N1CCN(C)[C@@H](C)C1.
What is the InChIKey of (4-amino-2-methylphenyl)-[(3S)-3,4-dimethylpiperazin-1-yl]methanone?
The InChIKey is QHWONEDKJUWLOH-NSHDSACASA-N. The full InChI is InChI=1S/C14H21N3O/c1-10-8-12(15)4-5-13(10)14(18)17-7-6-16(3)11(2)9-17/h4-5,8,11H,6-7,9,15H2,1-3H3/t11-/m0/s1.
What are the key properties of (4-amino-2-methylphenyl)-[(3S)-3,4-dimethylpiperazin-1-yl]methanone?
(4-amino-2-methylphenyl)-[(3S)-3,4-dimethylpiperazin-1-yl]methanone has a molecular weight of 247.34 g/mol, XLogP of 1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-methylphenyl)-[(3S)-3,4-dimethylpiperazin-1-yl]methanone is sourced from PubChem (CID 172578259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).