N-[(Z)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanamide

C17H19ClN4O5 — CID 9214464

IUPACN-[(Z)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanamide
SMILESCC1(C)NC(=O)N(CCC(=O)N/N=C\c2cc(Cl)c3c(c2)OCCO3)C1=O
InChIInChI=1S/C17H19ClN4O5/c1-17(2)15(24)22(16(25)20-17)4-3-13(23)21-19-9-10-7-11(18)14-12(8-10)26-5-6-27-14/h7-9H,3-6H2,1-2H3,(H,20,25)(H,21,23)/b19-9-
InChIKeyGIHBOBILGFCCEU-OCKHKDLRSA-N
MW394.82 g/mol
LogP1.28
Rot. Bonds5

About N-[(Z)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanamide

N-[(Z)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanamide (PubChem CID 9214464) has the molecular formula C17H19ClN4O5 and a molecular weight of 394.82 g/mol. Its IUPAC name is N-[(Z)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanamide.

Molecular Properties

Compound NameN-[(Z)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanamide
PubChem CID9214464
Molecular FormulaC17H19ClN4O5
Molecular Weight394.82 g/mol
Exact Mass394.10
IUPAC NameN-[(Z)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanamide
SMILESCC1(C)NC(=O)N(CCC(=O)N/N=C\c2cc(Cl)c3c(c2)OCCO3)C1=O
InChIInChI=1S/C17H19ClN4O5/c1-17(2)15(24)22(16(25)20-17)4-3-13(23)21-19-9-10-7-11(18)14-12(8-10)26-5-6-27-14/h7-9H,3-6H2,1-2H3,(H,20,25)(H,21,23)/b19-9-
InChIKeyGIHBOBILGFCCEU-OCKHKDLRSA-N
XLogP1.28
TPSA109.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.82
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanamide
CID 9214440
N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanamide
CID 135577184
N-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanamide
CID 9213794
3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]propanamide
CID 9213209
methyl N-[(Z)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]carbamate
CID 9143039
3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[(Z)-furan-2-ylmethylideneamino]propanamide
CID 9213261
3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[(Z)-(2-fluorophenyl)methylideneamino]propanamide
CID 9213604
[4-[(Z)-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoylhydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 9214062
N-[(Z)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-4-ethylbenzamide
CID 9180295
N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-2-(2-oxoazepan-1-yl)acetamide
CID 9294856
3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[(Z)-(1-phenylpyrazol-4-yl)methylideneamino]propanamide
CID 8974460
N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-3-methylbutanamide
CID 9154143

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanamide?
The IUPAC name of N-[(Z)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanamide (CID 9214464) is N-[(Z)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanamide.
What is the SMILES notation for N-[(Z)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanamide?
The canonical SMILES for N-[(Z)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanamide is CC1(C)NC(=O)N(CCC(=O)N/N=C\c2cc(Cl)c3c(c2)OCCO3)C1=O.
What is the InChIKey of N-[(Z)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanamide?
The InChIKey is GIHBOBILGFCCEU-OCKHKDLRSA-N. The full InChI is InChI=1S/C17H19ClN4O5/c1-17(2)15(24)22(16(25)20-17)4-3-13(23)21-19-9-10-7-11(18)14-12(8-10)26-5-6-27-14/h7-9H,3-6H2,1-2H3,(H,20,25)(H,21,23)/b19-9-.
What are the key properties of N-[(Z)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanamide?
N-[(Z)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanamide has a molecular weight of 394.82 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanamide is sourced from PubChem (CID 9214464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).