(Z)-4-(4-chlorophenyl)-N-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-iminobut-2-enamide

C19H22ClN3O4 — CID 134593357

IUPAC(Z)-4-(4-chlorophenyl)-N-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-iminobut-2-enamide
SMILES[H]/N=C(/C=C\C(=O)NCC(=O)N1CCC2(CC1)OCCO2)c1ccc(Cl)cc1
InChIInChI=1S/C19H22ClN3O4/c20-15-3-1-14(2-4-15)16(21)5-6-17(24)22-13-18(25)23-9-7-19(8-10-23)26-11-12-27-19/h1-6,21H,7-13H2,(H,22,24)/b6-5-,21-16-
InChIKeyBKHGZZLFJDIRIX-MAPBDPPASA-N
MW391.86 g/mol
LogP1.75
Rot. Bonds5

About (Z)-4-(4-chlorophenyl)-N-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-iminobut-2-enamide

(Z)-4-(4-chlorophenyl)-N-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-iminobut-2-enamide (PubChem CID 134593357) has the molecular formula C19H22ClN3O4 and a molecular weight of 391.86 g/mol. Its IUPAC name is (Z)-4-(4-chlorophenyl)-N-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-iminobut-2-enamide.

Molecular Properties

Compound Name(Z)-4-(4-chlorophenyl)-N-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-iminobut-2-enamide
PubChem CID134593357
Molecular FormulaC19H22ClN3O4
Molecular Weight391.86 g/mol
Exact Mass391.13
IUPAC Name(Z)-4-(4-chlorophenyl)-N-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-iminobut-2-enamide
SMILES[H]/N=C(/C=C\C(=O)NCC(=O)N1CCC2(CC1)OCCO2)c1ccc(Cl)cc1
InChIInChI=1S/C19H22ClN3O4/c20-15-3-1-14(2-4-15)16(21)5-6-17(24)22-13-18(25)23-9-7-19(8-10-23)26-11-12-27-19/h1-6,21H,7-13H2,(H,22,24)/b6-5-,21-16-
InChIKeyBKHGZZLFJDIRIX-MAPBDPPASA-N
XLogP1.75
TPSA91.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4-Chloro-phenyl)-6-oxo-6H-pyridazin-1-yl]-N-[1,4]dioxan-2-ylmethyl-acetamide
CID 24792340
6-(4-chlorophenyl)-2-[2-(1,4-dioxa-8-azaspiro[4.5]dec-8-yl)-2-oxoethyl]pyridazin-3(2H)-one
CID 4423280
6-(4-chlorophenyl)-2-[3-(1,4-dioxa-8-azaspiro[4.5]dec-8-yl)-3-oxopropyl]pyridazin-3(2H)-one
CID 5046312
6-(4-Chlorophenyl)-2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4,5-dihydropyridazin-3-one
CID 122176498
N-(4-chlorobenzyl)-2-(1,4-dioxa-8-azaspiro[4.5]dec-8-yl)acetamide
CID 6467851
N-[(4-chlorophenyl)methyl]-2-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl)acetamide
CID 8060631
N-[2-(3-chlorophenyl)ethyl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetamide
CID 35426677
N-[(4-chlorophenyl)methyl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoacetamide
CID 44901886
2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[[(2R)-1,4-dioxan-2-yl]methyl]acetamide
CID 51552858
2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[[(2S)-1,4-dioxan-2-yl]methyl]acetamide
CID 51552859
2-[1-(4-Chlorophenyl)ethylamino]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 87013553
N-[2-(4-chlorophenyl)ethyl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoacetamide
CID 108985779

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(4-chlorophenyl)-N-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-iminobut-2-enamide?
The IUPAC name of (Z)-4-(4-chlorophenyl)-N-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-iminobut-2-enamide (CID 134593357) is (Z)-4-(4-chlorophenyl)-N-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-iminobut-2-enamide.
What is the SMILES notation for (Z)-4-(4-chlorophenyl)-N-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-iminobut-2-enamide?
The canonical SMILES for (Z)-4-(4-chlorophenyl)-N-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-iminobut-2-enamide is [H]/N=C(/C=C\C(=O)NCC(=O)N1CCC2(CC1)OCCO2)c1ccc(Cl)cc1.
What is the InChIKey of (Z)-4-(4-chlorophenyl)-N-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-iminobut-2-enamide?
The InChIKey is BKHGZZLFJDIRIX-MAPBDPPASA-N. The full InChI is InChI=1S/C19H22ClN3O4/c20-15-3-1-14(2-4-15)16(21)5-6-17(24)22-13-18(25)23-9-7-19(8-10-23)26-11-12-27-19/h1-6,21H,7-13H2,(H,22,24)/b6-5-,21-16-.
What are the key properties of (Z)-4-(4-chlorophenyl)-N-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-iminobut-2-enamide?
(Z)-4-(4-chlorophenyl)-N-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-iminobut-2-enamide has a molecular weight of 391.86 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(4-chlorophenyl)-N-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-iminobut-2-enamide is sourced from PubChem (CID 134593357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).