1-[(1-methyl-5-nitroimidazol-2-yl)methylideneamino]-3-(2-morpholin-4-ylethyl)imidazolidin-2-one

C14H21N7O4 — CID 57020947

IUPAC1-[(1-methyl-5-nitroimidazol-2-yl)methylideneamino]-3-(2-morpholin-4-ylethyl)imidazolidin-2-one
SMILESCn1c([N+](=O)[O-])cnc1C=NN1CCN(CCN2CCOCC2)C1=O
InChIInChI=1S/C14H21N7O4/c1-17-12(15-11-13(17)21(23)24)10-16-20-5-4-19(14(20)22)3-2-18-6-8-25-9-7-18/h10-11H,2-9H2,1H3
InChIKeyYXQSWCLWCYBQGL-UHFFFAOYSA-N
MW351.37 g/mol
LogP-0.27
Rot. Bonds6

About 1-[(1-methyl-5-nitroimidazol-2-yl)methylideneamino]-3-(2-morpholin-4-ylethyl)imidazolidin-2-one

1-[(1-methyl-5-nitroimidazol-2-yl)methylideneamino]-3-(2-morpholin-4-ylethyl)imidazolidin-2-one (PubChem CID 57020947) has the molecular formula C14H21N7O4 and a molecular weight of 351.37 g/mol. Its IUPAC name is 1-[(1-methyl-5-nitroimidazol-2-yl)methylideneamino]-3-(2-morpholin-4-ylethyl)imidazolidin-2-one.

Molecular Properties

Compound Name1-[(1-methyl-5-nitroimidazol-2-yl)methylideneamino]-3-(2-morpholin-4-ylethyl)imidazolidin-2-one
PubChem CID57020947
Molecular FormulaC14H21N7O4
Molecular Weight351.37 g/mol
Exact Mass351.17
IUPAC Name1-[(1-methyl-5-nitroimidazol-2-yl)methylideneamino]-3-(2-morpholin-4-ylethyl)imidazolidin-2-one
SMILESCn1c([N+](=O)[O-])cnc1C=NN1CCN(CCN2CCOCC2)C1=O
InChIInChI=1S/C14H21N7O4/c1-17-12(15-11-13(17)21(23)24)10-16-20-5-4-19(14(20)22)3-2-18-6-8-25-9-7-18/h10-11H,2-9H2,1H3
InChIKeyYXQSWCLWCYBQGL-UHFFFAOYSA-N
XLogP-0.27
TPSA109.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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

3-[(E)-(1-methyl-5-nitroimidazol-2-yl)methylideneamino]-1,3-oxazolidin-2-one
CID 21390831
(5E)-5-[(1-methyl-5-nitroimidazol-2-yl)methylidene]furan-2-one
CID 6440004
3-(1-methyl-5-nitroimidazol-2-yl)prop-2-en-1-ol
CID 131305697
but-2-enedioic acid;4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine
CID 67451086
4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine;phosphoric acid
CID 67450147
4-(2-nitroethyl)morpholine
CID 66731033
1,3-bis(2-chloroethyl)-2-[3-(1-methyl-5-nitroimidazol-2-yl)prop-2-enoxy]-1,3,2λ5-diazaphospholidine 2-oxide
CID 76794085
4-[2-(1-methyl-3-nitropyrazol-4-yl)ethyl]morpholine
CID 23852668
1-methyl-N-(2-morpholin-4-ylethyl)-4-nitropyrazole-5-carboxamide
CID 19478535
1-methyl-2-[(Z)-2-methyl-3-(1-nitrocyclohexyl)prop-1-enyl]-5-nitroimidazole
CID 177416909
N-(3-morpholin-4-ylpropyl)-1-(2-nitrophenyl)methanimine
CID 25268897
4-[3-methyl-3-(4-nitropyrazol-1-yl)butyl]morpholine
CID 163737316

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methyl-5-nitroimidazol-2-yl)methylideneamino]-3-(2-morpholin-4-ylethyl)imidazolidin-2-one?
The IUPAC name of 1-[(1-methyl-5-nitroimidazol-2-yl)methylideneamino]-3-(2-morpholin-4-ylethyl)imidazolidin-2-one (CID 57020947) is 1-[(1-methyl-5-nitroimidazol-2-yl)methylideneamino]-3-(2-morpholin-4-ylethyl)imidazolidin-2-one.
What is the SMILES notation for 1-[(1-methyl-5-nitroimidazol-2-yl)methylideneamino]-3-(2-morpholin-4-ylethyl)imidazolidin-2-one?
The canonical SMILES for 1-[(1-methyl-5-nitroimidazol-2-yl)methylideneamino]-3-(2-morpholin-4-ylethyl)imidazolidin-2-one is Cn1c([N+](=O)[O-])cnc1C=NN1CCN(CCN2CCOCC2)C1=O.
What is the InChIKey of 1-[(1-methyl-5-nitroimidazol-2-yl)methylideneamino]-3-(2-morpholin-4-ylethyl)imidazolidin-2-one?
The InChIKey is YXQSWCLWCYBQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N7O4/c1-17-12(15-11-13(17)21(23)24)10-16-20-5-4-19(14(20)22)3-2-18-6-8-25-9-7-18/h10-11H,2-9H2,1H3.
What are the key properties of 1-[(1-methyl-5-nitroimidazol-2-yl)methylideneamino]-3-(2-morpholin-4-ylethyl)imidazolidin-2-one?
1-[(1-methyl-5-nitroimidazol-2-yl)methylideneamino]-3-(2-morpholin-4-ylethyl)imidazolidin-2-one has a molecular weight of 351.37 g/mol, XLogP of -0.27, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methyl-5-nitroimidazol-2-yl)methylideneamino]-3-(2-morpholin-4-ylethyl)imidazolidin-2-one is sourced from PubChem (CID 57020947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).