[2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-(4-ethylpiperazin-1-yl)methanone

C16H24ClN3O2 — CID 168639993

IUPAC[2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2ccccc2NCC(O)CCl)CC1
InChIInChI=1S/C16H24ClN3O2/c1-2-19-7-9-20(10-8-19)16(22)14-5-3-4-6-15(14)18-12-13(21)11-17/h3-6,13,18,21H,2,7-12H2,1H3
InChIKeyYWBCLHJLXGTYJR-UHFFFAOYSA-N
MW325.84 g/mol
LogP1.48
Rot. Bonds6

About [2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-(4-ethylpiperazin-1-yl)methanone

[2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-(4-ethylpiperazin-1-yl)methanone (PubChem CID 168639993) has the molecular formula C16H24ClN3O2 and a molecular weight of 325.84 g/mol. Its IUPAC name is [2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-(4-ethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-(4-ethylpiperazin-1-yl)methanone
PubChem CID168639993
Molecular FormulaC16H24ClN3O2
Molecular Weight325.84 g/mol
Exact Mass325.16
IUPAC Name[2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2ccccc2NCC(O)CCl)CC1
InChIInChI=1S/C16H24ClN3O2/c1-2-19-7-9-20(10-8-19)16(22)14-5-3-4-6-15(14)18-12-13(21)11-17/h3-6,13,18,21H,2,7-12H2,1H3
InChIKeyYWBCLHJLXGTYJR-UHFFFAOYSA-N
XLogP1.48
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(4-ethylpiperazine-1-carbonyl)anilino]methylidene]propanedinitrile
CID 168544630
[2-[4-(difluoromethoxy)anilino]phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 134008336
[2-(aminomethyl)phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 82546965
[2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-(4-methylphenyl)methanone
CID 168640456
aziridin-1-yl-[2-(methylamino)phenyl]methanone
CID 165349679
(4-ethylpiperazin-1-yl)-[2-[2-(methylamino)ethyl]phenyl]methanone
CID 104547346
[2-(ethylamino)-5-methylphenyl]-(4-ethylpiperazin-1-yl)methanone
CID 62510513
2-methylpropyl 2-[(3-chloro-2-hydroxypropyl)amino]benzoate
CID 168636561
[1-(2-chlorobenzoyl)piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 17223445
[2-(propylamino)phenyl]-thiomorpholin-4-ylmethanone
CID 62165925
2,3-dihydroindol-1-yl-[2-(2,3-dihydroxypropylamino)phenyl]methanone
CID 168597159
(2-chlorophenyl)-[4-[6-(4-ethylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 121038209

Frequently Asked Questions

What is the IUPAC name of [2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-(4-ethylpiperazin-1-yl)methanone?
The IUPAC name of [2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-(4-ethylpiperazin-1-yl)methanone (CID 168639993) is [2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-(4-ethylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-(4-ethylpiperazin-1-yl)methanone?
The canonical SMILES for [2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-(4-ethylpiperazin-1-yl)methanone is CCN1CCN(C(=O)c2ccccc2NCC(O)CCl)CC1.
What is the InChIKey of [2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-(4-ethylpiperazin-1-yl)methanone?
The InChIKey is YWBCLHJLXGTYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3O2/c1-2-19-7-9-20(10-8-19)16(22)14-5-3-4-6-15(14)18-12-13(21)11-17/h3-6,13,18,21H,2,7-12H2,1H3.
What are the key properties of [2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-(4-ethylpiperazin-1-yl)methanone?
[2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 325.84 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-(4-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 168639993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).