1-[3-[4-[2-(3-amino-5-chloro-2-hydrazinylanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one

C18H26ClN7O2 — CID 145284869

IUPAC1-[3-[4-[2-(3-amino-5-chloro-2-hydrazinylanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(N2CCN(C(=O)CNc3cc(Cl)cc(N)c3NN)CC2)C1
InChIInChI=1S/C18H26ClN7O2/c1-2-16(27)26-10-13(11-26)24-3-5-25(6-4-24)17(28)9-22-15-8-12(19)7-14(20)18(15)23-21/h2,7-8,13,22-23H,1,3-6,9-11,20-21H2
InChIKeyYLFCBDQNDXYCAJ-UHFFFAOYSA-N
MW407.91 g/mol
LogP0.16
Rot. Bonds6

About 1-[3-[4-[2-(3-amino-5-chloro-2-hydrazinylanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one

1-[3-[4-[2-(3-amino-5-chloro-2-hydrazinylanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 145284869) has the molecular formula C18H26ClN7O2 and a molecular weight of 407.91 g/mol. Its IUPAC name is 1-[3-[4-[2-(3-amino-5-chloro-2-hydrazinylanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[4-[2-(3-amino-5-chloro-2-hydrazinylanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
PubChem CID145284869
Molecular FormulaC18H26ClN7O2
Molecular Weight407.91 g/mol
Exact Mass407.18
IUPAC Name1-[3-[4-[2-(3-amino-5-chloro-2-hydrazinylanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(N2CCN(C(=O)CNc3cc(Cl)cc(N)c3NN)CC2)C1
InChIInChI=1S/C18H26ClN7O2/c1-2-16(27)26-10-13(11-26)24-3-5-25(6-4-24)17(28)9-22-15-8-12(19)7-14(20)18(15)23-21/h2,7-8,13,22-23H,1,3-6,9-11,20-21H2
InChIKeyYLFCBDQNDXYCAJ-UHFFFAOYSA-N
XLogP0.16
TPSA119.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.91
LogP ≤ 50.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[2-(3-amino-5-chloro-2-hydrazinylanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[4-[2-(3-amino-5-chloro-2-hydrazinylanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one (CID 145284869) is 1-[3-[4-[2-(3-amino-5-chloro-2-hydrazinylanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[4-[2-(3-amino-5-chloro-2-hydrazinylanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[4-[2-(3-amino-5-chloro-2-hydrazinylanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(N2CCN(C(=O)CNc3cc(Cl)cc(N)c3NN)CC2)C1.
What is the InChIKey of 1-[3-[4-[2-(3-amino-5-chloro-2-hydrazinylanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is YLFCBDQNDXYCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN7O2/c1-2-16(27)26-10-13(11-26)24-3-5-25(6-4-24)17(28)9-22-15-8-12(19)7-14(20)18(15)23-21/h2,7-8,13,22-23H,1,3-6,9-11,20-21H2.
What are the key properties of 1-[3-[4-[2-(3-amino-5-chloro-2-hydrazinylanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one?
1-[3-[4-[2-(3-amino-5-chloro-2-hydrazinylanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 407.91 g/mol, XLogP of 0.16, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[2-(3-amino-5-chloro-2-hydrazinylanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 145284869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).