N-[1-[1-[2-(4-chloro-5-cyclopropyl-2-hydroxyanilino)acetyl]azetidin-3-yl]azetidin-3-yl]prop-2-enamide

C20H25ClN4O3 — CID 86278958

IUPACN-[1-[1-[2-(4-chloro-5-cyclopropyl-2-hydroxyanilino)acetyl]azetidin-3-yl]azetidin-3-yl]prop-2-enamide
SMILESC=CC(=O)NC1CN(C2CN(C(=O)CNc3cc(C4CC4)c(Cl)cc3O)C2)C1
InChIInChI=1S/C20H25ClN4O3/c1-2-19(27)23-13-8-24(9-13)14-10-25(11-14)20(28)7-22-17-5-15(12-3-4-12)16(21)6-18(17)26/h2,5-6,12-14,22,26H,1,3-4,7-11H2,(H,23,27)
InChIKeyIWZMQEUEJNQQLG-UHFFFAOYSA-N
MW404.90 g/mol
LogP1.53
Rot. Bonds7

About N-[1-[1-[2-(4-chloro-5-cyclopropyl-2-hydroxyanilino)acetyl]azetidin-3-yl]azetidin-3-yl]prop-2-enamide

N-[1-[1-[2-(4-chloro-5-cyclopropyl-2-hydroxyanilino)acetyl]azetidin-3-yl]azetidin-3-yl]prop-2-enamide (PubChem CID 86278958) has the molecular formula C20H25ClN4O3 and a molecular weight of 404.90 g/mol. Its IUPAC name is N-[1-[1-[2-(4-chloro-5-cyclopropyl-2-hydroxyanilino)acetyl]azetidin-3-yl]azetidin-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-[1-[2-(4-chloro-5-cyclopropyl-2-hydroxyanilino)acetyl]azetidin-3-yl]azetidin-3-yl]prop-2-enamide
PubChem CID86278958
Molecular FormulaC20H25ClN4O3
Molecular Weight404.90 g/mol
Exact Mass404.16
IUPAC NameN-[1-[1-[2-(4-chloro-5-cyclopropyl-2-hydroxyanilino)acetyl]azetidin-3-yl]azetidin-3-yl]prop-2-enamide
SMILESC=CC(=O)NC1CN(C2CN(C(=O)CNc3cc(C4CC4)c(Cl)cc3O)C2)C1
InChIInChI=1S/C20H25ClN4O3/c1-2-19(27)23-13-8-24(9-13)14-10-25(11-14)20(28)7-22-17-5-15(12-3-4-12)16(21)6-18(17)26/h2,5-6,12-14,22,26H,1,3-4,7-11H2,(H,23,27)
InChIKeyIWZMQEUEJNQQLG-UHFFFAOYSA-N
XLogP1.53
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 51.53
H-Bond Donors ≤ 53
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 N-[1-[1-[2-(4-chloro-5-cyclopropyl-2-hydroxyanilino)acetyl]azetidin-3-yl]azetidin-3-yl]prop-2-enamide?
The IUPAC name of N-[1-[1-[2-(4-chloro-5-cyclopropyl-2-hydroxyanilino)acetyl]azetidin-3-yl]azetidin-3-yl]prop-2-enamide (CID 86278958) is N-[1-[1-[2-(4-chloro-5-cyclopropyl-2-hydroxyanilino)acetyl]azetidin-3-yl]azetidin-3-yl]prop-2-enamide.
What is the SMILES notation for N-[1-[1-[2-(4-chloro-5-cyclopropyl-2-hydroxyanilino)acetyl]azetidin-3-yl]azetidin-3-yl]prop-2-enamide?
The canonical SMILES for N-[1-[1-[2-(4-chloro-5-cyclopropyl-2-hydroxyanilino)acetyl]azetidin-3-yl]azetidin-3-yl]prop-2-enamide is C=CC(=O)NC1CN(C2CN(C(=O)CNc3cc(C4CC4)c(Cl)cc3O)C2)C1.
What is the InChIKey of N-[1-[1-[2-(4-chloro-5-cyclopropyl-2-hydroxyanilino)acetyl]azetidin-3-yl]azetidin-3-yl]prop-2-enamide?
The InChIKey is IWZMQEUEJNQQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O3/c1-2-19(27)23-13-8-24(9-13)14-10-25(11-14)20(28)7-22-17-5-15(12-3-4-12)16(21)6-18(17)26/h2,5-6,12-14,22,26H,1,3-4,7-11H2,(H,23,27).
What are the key properties of N-[1-[1-[2-(4-chloro-5-cyclopropyl-2-hydroxyanilino)acetyl]azetidin-3-yl]azetidin-3-yl]prop-2-enamide?
N-[1-[1-[2-(4-chloro-5-cyclopropyl-2-hydroxyanilino)acetyl]azetidin-3-yl]azetidin-3-yl]prop-2-enamide has a molecular weight of 404.90 g/mol, XLogP of 1.53, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[2-(4-chloro-5-cyclopropyl-2-hydroxyanilino)acetyl]azetidin-3-yl]azetidin-3-yl]prop-2-enamide is sourced from PubChem (CID 86278958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).