[2-(propan-2-ylamino)phenyl]-(4-prop-2-ynylpiperazin-1-yl)methanone

C17H23N3O — CID 63108138

IUPAC[2-(propan-2-ylamino)phenyl]-(4-prop-2-ynylpiperazin-1-yl)methanone
SMILESC#CCN1CCN(C(=O)c2ccccc2NC(C)C)CC1
InChIInChI=1S/C17H23N3O/c1-4-9-19-10-12-20(13-11-19)17(21)15-7-5-6-8-16(15)18-14(2)3/h1,5-8,14,18H,9-13H2,2-3H3
InChIKeyHXAAOYWZDPDJPO-UHFFFAOYSA-N
MW285.39 g/mol
LogP1.90
Rot. Bonds4

About [2-(propan-2-ylamino)phenyl]-(4-prop-2-ynylpiperazin-1-yl)methanone

[2-(propan-2-ylamino)phenyl]-(4-prop-2-ynylpiperazin-1-yl)methanone (PubChem CID 63108138) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is [2-(propan-2-ylamino)phenyl]-(4-prop-2-ynylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-(propan-2-ylamino)phenyl]-(4-prop-2-ynylpiperazin-1-yl)methanone
PubChem CID63108138
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name[2-(propan-2-ylamino)phenyl]-(4-prop-2-ynylpiperazin-1-yl)methanone
SMILESC#CCN1CCN(C(=O)c2ccccc2NC(C)C)CC1
InChIInChI=1S/C17H23N3O/c1-4-9-19-10-12-20(13-11-19)17(21)15-7-5-6-8-16(15)18-14(2)3/h1,5-8,14,18H,9-13H2,2-3H3
InChIKeyHXAAOYWZDPDJPO-UHFFFAOYSA-N
XLogP1.90
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(propan-2-ylamino)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 63107797
(4-hydroxypiperidin-1-yl)-[2-(propan-2-ylamino)phenyl]methanone
CID 63107586
(3-methylpyrrolidin-1-yl)-[2-(propan-2-ylamino)phenyl]methanone
CID 63108073
1-[2-(propan-2-ylamino)benzoyl]piperidine-3-carboxylic acid
CID 171389822
(3-hydroxypiperidin-1-yl)-[2-(propan-2-ylamino)phenyl]methanone
CID 63107682
aziridin-1-yl-[2-(methylamino)phenyl]methanone
CID 165349679
[3-(methoxymethyl)pyrrolidin-1-yl]-[2-(propan-2-ylamino)phenyl]methanone
CID 64599208
4-[2-(propan-2-ylamino)benzoyl]morpholine-2-carbonitrile
CID 79681452
2-[[2-(4-ethylpiperazine-1-carbonyl)anilino]methylidene]propanedinitrile
CID 168544630
[2-(hydroxymethyl)azepan-1-yl]-[2-(propan-2-ylamino)phenyl]methanone
CID 116635542
2-[4-(2-chlorobenzoyl)piperazin-1-yl]acetonitrile
CID 28705329
1-[2-[4-(2-phenylethyl)piperazine-1-carbonyl]phenyl]-3-propan-2-ylurea
CID 51281374

Frequently Asked Questions

What is the IUPAC name of [2-(propan-2-ylamino)phenyl]-(4-prop-2-ynylpiperazin-1-yl)methanone?
The IUPAC name of [2-(propan-2-ylamino)phenyl]-(4-prop-2-ynylpiperazin-1-yl)methanone (CID 63108138) is [2-(propan-2-ylamino)phenyl]-(4-prop-2-ynylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-(propan-2-ylamino)phenyl]-(4-prop-2-ynylpiperazin-1-yl)methanone?
The canonical SMILES for [2-(propan-2-ylamino)phenyl]-(4-prop-2-ynylpiperazin-1-yl)methanone is C#CCN1CCN(C(=O)c2ccccc2NC(C)C)CC1.
What is the InChIKey of [2-(propan-2-ylamino)phenyl]-(4-prop-2-ynylpiperazin-1-yl)methanone?
The InChIKey is HXAAOYWZDPDJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-4-9-19-10-12-20(13-11-19)17(21)15-7-5-6-8-16(15)18-14(2)3/h1,5-8,14,18H,9-13H2,2-3H3.
What are the key properties of [2-(propan-2-ylamino)phenyl]-(4-prop-2-ynylpiperazin-1-yl)methanone?
[2-(propan-2-ylamino)phenyl]-(4-prop-2-ynylpiperazin-1-yl)methanone has a molecular weight of 285.39 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(propan-2-ylamino)phenyl]-(4-prop-2-ynylpiperazin-1-yl)methanone is sourced from PubChem (CID 63108138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).