(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-[2-[(4-nitrophenyl)methylamino]ethylimino]imidazolidin-4-one

C21H21N5O5 — CID 135860198

IUPAC(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-[2-[(4-nitrophenyl)methylamino]ethylimino]imidazolidin-4-one
SMILESCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N/C1=N/CCNCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H21N5O5/c1-25-20(27)17(10-15-4-7-18-19(11-15)31-13-30-18)24-21(25)23-9-8-22-12-14-2-5-16(6-3-14)26(28)29/h2-7,10-11,22H,8-9,12-13H2,1H3,(H,23,24)/b17-10-
InChIKeyKABCWHGVLPUOKP-YVLHZVERSA-N
MW423.43 g/mol
LogP1.87
Rot. Bonds7

About (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-[2-[(4-nitrophenyl)methylamino]ethylimino]imidazolidin-4-one

(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-[2-[(4-nitrophenyl)methylamino]ethylimino]imidazolidin-4-one (PubChem CID 135860198) has the molecular formula C21H21N5O5 and a molecular weight of 423.43 g/mol. Its IUPAC name is (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-[2-[(4-nitrophenyl)methylamino]ethylimino]imidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-[2-[(4-nitrophenyl)methylamino]ethylimino]imidazolidin-4-one
PubChem CID135860198
Molecular FormulaC21H21N5O5
Molecular Weight423.43 g/mol
Exact Mass423.15
IUPAC Name(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-[2-[(4-nitrophenyl)methylamino]ethylimino]imidazolidin-4-one
SMILESCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N/C1=N/CCNCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H21N5O5/c1-25-20(27)17(10-15-4-7-18-19(11-15)31-13-30-18)24-21(25)23-9-8-22-12-14-2-5-16(6-3-14)26(28)29/h2-7,10-11,22H,8-9,12-13H2,1H3,(H,23,24)/b17-10-
InChIKeyKABCWHGVLPUOKP-YVLHZVERSA-N
XLogP1.87
TPSA118.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-ethylimino-3-methylimidazolidin-4-one
CID 135907689
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 87468954
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
CID 7180260
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-butyl-2-[(4-nitrophenyl)methylsulfanyl]imidazol-4-one
CID 25183925
5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione
CID 17397810
(2E,6E)-2-(1,3-benzodioxol-5-ylmethylidene)-6-[(4-nitrophenyl)methylidene]cyclohexan-1-one
CID 11602992
5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-[2-(4-nitrophenyl)ethyl]imidazolidine-2,4-dione
CID 86804914
(5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione
CID 8659250
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 5436380
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 1043431
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(dimethylamino)-5-nitrobenzamide
CID 26210959
5-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-1,3-diazinane-2,4,6-trione
CID 703523

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-[2-[(4-nitrophenyl)methylamino]ethylimino]imidazolidin-4-one?
The IUPAC name of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-[2-[(4-nitrophenyl)methylamino]ethylimino]imidazolidin-4-one (CID 135860198) is (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-[2-[(4-nitrophenyl)methylamino]ethylimino]imidazolidin-4-one.
What is the SMILES notation for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-[2-[(4-nitrophenyl)methylamino]ethylimino]imidazolidin-4-one?
The canonical SMILES for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-[2-[(4-nitrophenyl)methylamino]ethylimino]imidazolidin-4-one is CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N/C1=N/CCNCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-[2-[(4-nitrophenyl)methylamino]ethylimino]imidazolidin-4-one?
The InChIKey is KABCWHGVLPUOKP-YVLHZVERSA-N. The full InChI is InChI=1S/C21H21N5O5/c1-25-20(27)17(10-15-4-7-18-19(11-15)31-13-30-18)24-21(25)23-9-8-22-12-14-2-5-16(6-3-14)26(28)29/h2-7,10-11,22H,8-9,12-13H2,1H3,(H,23,24)/b17-10-.
What are the key properties of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-[2-[(4-nitrophenyl)methylamino]ethylimino]imidazolidin-4-one?
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-[2-[(4-nitrophenyl)methylamino]ethylimino]imidazolidin-4-one has a molecular weight of 423.43 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-[2-[(4-nitrophenyl)methylamino]ethylimino]imidazolidin-4-one is sourced from PubChem (CID 135860198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).