5-[[(4,5-diethoxy-2-nitrophenyl)carbamoylamino]methyl]oxolane-2-carboxamide

C17H24N4O7 — CID 167876993

IUPAC5-[[(4,5-diethoxy-2-nitrophenyl)carbamoylamino]methyl]oxolane-2-carboxamide
SMILESCCOc1cc(NC(=O)NCC2CCC(C(N)=O)O2)c([N+](=O)[O-])cc1OCC
InChIInChI=1S/C17H24N4O7/c1-3-26-14-7-11(12(21(24)25)8-15(14)27-4-2)20-17(23)19-9-10-5-6-13(28-10)16(18)22/h7-8,10,13H,3-6,9H2,1-2H3,(H2,18,22)(H2,19,20,23)
InChIKeyHYRSCNKSHYNIRH-UHFFFAOYSA-N
MW396.40 g/mol
LogP1.55
Rot. Bonds9

About 5-[[(4,5-diethoxy-2-nitrophenyl)carbamoylamino]methyl]oxolane-2-carboxamide

5-[[(4,5-diethoxy-2-nitrophenyl)carbamoylamino]methyl]oxolane-2-carboxamide (PubChem CID 167876993) has the molecular formula C17H24N4O7 and a molecular weight of 396.40 g/mol. Its IUPAC name is 5-[[(4,5-diethoxy-2-nitrophenyl)carbamoylamino]methyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name5-[[(4,5-diethoxy-2-nitrophenyl)carbamoylamino]methyl]oxolane-2-carboxamide
PubChem CID167876993
Molecular FormulaC17H24N4O7
Molecular Weight396.40 g/mol
Exact Mass396.16
IUPAC Name5-[[(4,5-diethoxy-2-nitrophenyl)carbamoylamino]methyl]oxolane-2-carboxamide
SMILESCCOc1cc(NC(=O)NCC2CCC(C(N)=O)O2)c([N+](=O)[O-])cc1OCC
InChIInChI=1S/C17H24N4O7/c1-3-26-14-7-11(12(21(24)25)8-15(14)27-4-2)20-17(23)19-9-10-5-6-13(28-10)16(18)22/h7-8,10,13H,3-6,9H2,1-2H3,(H2,18,22)(H2,19,20,23)
InChIKeyHYRSCNKSHYNIRH-UHFFFAOYSA-N
XLogP1.55
TPSA155.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4,5-diethoxy-2-nitrophenyl)butanamide
CID 86912973
5-[(5-methyl-2-nitroanilino)methyl]oxolane-2-carboxamide
CID 133380696
5-[(4-fluoro-2-nitroanilino)methyl]oxolane-2-carboxamide
CID 133380679
5-[[(2,5-dichlorophenyl)carbamoylamino]methyl]oxolane-2-carboxamide
CID 71919491
2,2-dichloro-N-(4,5-diethoxy-2-nitrophenyl)cyclopropane-1-carboxamide
CID 78828996
(4,5-diethoxy-2-nitrophenyl)hydrazine
CID 60920771
5-[[(4-acetylphenyl)carbamoylamino]methyl]oxolane-2-carboxamide
CID 75380134
N-(4,5-diethoxy-2-nitrophenyl)-2,4-dimethylbenzamide
CID 86912988
(2R,5R)-5-[[4-(2-nitroanilino)butanoylamino]methyl]oxolane-2-carboxamide
CID 97014333
N-(5-ethoxy-2,4-dinitrophenyl)-2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanamide
CID 14577516
1-(4,5-dimethyl-2-nitrophenyl)-3-propylurea
CID 113218271
(2R,5R)-5-[[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]methyl]oxolane-2-carboxamide
CID 97225540

Frequently Asked Questions

What is the IUPAC name of 5-[[(4,5-diethoxy-2-nitrophenyl)carbamoylamino]methyl]oxolane-2-carboxamide?
The IUPAC name of 5-[[(4,5-diethoxy-2-nitrophenyl)carbamoylamino]methyl]oxolane-2-carboxamide (CID 167876993) is 5-[[(4,5-diethoxy-2-nitrophenyl)carbamoylamino]methyl]oxolane-2-carboxamide.
What is the SMILES notation for 5-[[(4,5-diethoxy-2-nitrophenyl)carbamoylamino]methyl]oxolane-2-carboxamide?
The canonical SMILES for 5-[[(4,5-diethoxy-2-nitrophenyl)carbamoylamino]methyl]oxolane-2-carboxamide is CCOc1cc(NC(=O)NCC2CCC(C(N)=O)O2)c([N+](=O)[O-])cc1OCC.
What is the InChIKey of 5-[[(4,5-diethoxy-2-nitrophenyl)carbamoylamino]methyl]oxolane-2-carboxamide?
The InChIKey is HYRSCNKSHYNIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O7/c1-3-26-14-7-11(12(21(24)25)8-15(14)27-4-2)20-17(23)19-9-10-5-6-13(28-10)16(18)22/h7-8,10,13H,3-6,9H2,1-2H3,(H2,18,22)(H2,19,20,23).
What are the key properties of 5-[[(4,5-diethoxy-2-nitrophenyl)carbamoylamino]methyl]oxolane-2-carboxamide?
5-[[(4,5-diethoxy-2-nitrophenyl)carbamoylamino]methyl]oxolane-2-carboxamide has a molecular weight of 396.40 g/mol, XLogP of 1.55, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4,5-diethoxy-2-nitrophenyl)carbamoylamino]methyl]oxolane-2-carboxamide is sourced from PubChem (CID 167876993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).