(2S)-2-(4-chloro-5-ethyl-2-hydroxyanilino)-1-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propan-1-one

C21H29ClN4O3 — CID 86279230

IUPAC(2S)-2-(4-chloro-5-ethyl-2-hydroxyanilino)-1-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propan-1-one
SMILESC=CC(=O)N1CC(N2CCN(C(=O)[C@H](C)Nc3cc(CC)c(Cl)cc3O)CC2)C1
InChIInChI=1S/C21H29ClN4O3/c1-4-15-10-18(19(27)11-17(15)22)23-14(3)21(29)25-8-6-24(7-9-25)16-12-26(13-16)20(28)5-2/h5,10-11,14,16,23,27H,2,4,6-9,12-13H2,1,3H3/t14-/m0/s1
InChIKeyIQXYWQPKMDRBAH-AWEZNQCLSA-N
MW420.94 g/mol
LogP1.95
Rot. Bonds6

About (2S)-2-(4-chloro-5-ethyl-2-hydroxyanilino)-1-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propan-1-one

(2S)-2-(4-chloro-5-ethyl-2-hydroxyanilino)-1-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propan-1-one (PubChem CID 86279230) has the molecular formula C21H29ClN4O3 and a molecular weight of 420.94 g/mol. Its IUPAC name is (2S)-2-(4-chloro-5-ethyl-2-hydroxyanilino)-1-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(4-chloro-5-ethyl-2-hydroxyanilino)-1-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propan-1-one
PubChem CID86279230
Molecular FormulaC21H29ClN4O3
Molecular Weight420.94 g/mol
Exact Mass420.19
IUPAC Name(2S)-2-(4-chloro-5-ethyl-2-hydroxyanilino)-1-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propan-1-one
SMILESC=CC(=O)N1CC(N2CCN(C(=O)[C@H](C)Nc3cc(CC)c(Cl)cc3O)CC2)C1
InChIInChI=1S/C21H29ClN4O3/c1-4-15-10-18(19(27)11-17(15)22)23-14(3)21(29)25-8-6-24(7-9-25)16-12-26(13-16)20(28)5-2/h5,10-11,14,16,23,27H,2,4,6-9,12-13H2,1,3H3/t14-/m0/s1
InChIKeyIQXYWQPKMDRBAH-AWEZNQCLSA-N
XLogP1.95
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chloro-5-ethyl-2-hydroxyanilino)-1-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-(4-chloro-5-ethyl-2-hydroxyanilino)-1-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propan-1-one (CID 86279230) is (2S)-2-(4-chloro-5-ethyl-2-hydroxyanilino)-1-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(4-chloro-5-ethyl-2-hydroxyanilino)-1-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-(4-chloro-5-ethyl-2-hydroxyanilino)-1-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propan-1-one is C=CC(=O)N1CC(N2CCN(C(=O)[C@H](C)Nc3cc(CC)c(Cl)cc3O)CC2)C1.
What is the InChIKey of (2S)-2-(4-chloro-5-ethyl-2-hydroxyanilino)-1-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propan-1-one?
The InChIKey is IQXYWQPKMDRBAH-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H29ClN4O3/c1-4-15-10-18(19(27)11-17(15)22)23-14(3)21(29)25-8-6-24(7-9-25)16-12-26(13-16)20(28)5-2/h5,10-11,14,16,23,27H,2,4,6-9,12-13H2,1,3H3/t14-/m0/s1.
What are the key properties of (2S)-2-(4-chloro-5-ethyl-2-hydroxyanilino)-1-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propan-1-one?
(2S)-2-(4-chloro-5-ethyl-2-hydroxyanilino)-1-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propan-1-one has a molecular weight of 420.94 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chloro-5-ethyl-2-hydroxyanilino)-1-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 86279230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).