5-[(2,5-diethoxy-4-nitrophenyl)methylcarbamoylamino]-2-ethoxy-N-propylbenzamide

C24H32N4O7 — CID 141452117

IUPAC5-[(2,5-diethoxy-4-nitrophenyl)methylcarbamoylamino]-2-ethoxy-N-propylbenzamide
SMILESCCCNC(=O)c1cc(NC(=O)NCc2cc(OCC)c([N+](=O)[O-])cc2OCC)ccc1OCC
InChIInChI=1S/C24H32N4O7/c1-5-11-25-23(29)18-13-17(9-10-20(18)33-6-2)27-24(30)26-15-16-12-22(35-8-4)19(28(31)32)14-21(16)34-7-3/h9-10,12-14H,5-8,11,15H2,1-4H3,(H,25,29)(H2,26,27,30)
InChIKeyMKTJXRFLSKPEJI-UHFFFAOYSA-N
MW488.54 g/mol
LogP4.25
Rot. Bonds13

About 5-[(2,5-diethoxy-4-nitrophenyl)methylcarbamoylamino]-2-ethoxy-N-propylbenzamide

5-[(2,5-diethoxy-4-nitrophenyl)methylcarbamoylamino]-2-ethoxy-N-propylbenzamide (PubChem CID 141452117) has the molecular formula C24H32N4O7 and a molecular weight of 488.54 g/mol. Its IUPAC name is 5-[(2,5-diethoxy-4-nitrophenyl)methylcarbamoylamino]-2-ethoxy-N-propylbenzamide.

Molecular Properties

Compound Name5-[(2,5-diethoxy-4-nitrophenyl)methylcarbamoylamino]-2-ethoxy-N-propylbenzamide
PubChem CID141452117
Molecular FormulaC24H32N4O7
Molecular Weight488.54 g/mol
Exact Mass488.23
IUPAC Name5-[(2,5-diethoxy-4-nitrophenyl)methylcarbamoylamino]-2-ethoxy-N-propylbenzamide
SMILESCCCNC(=O)c1cc(NC(=O)NCc2cc(OCC)c([N+](=O)[O-])cc2OCC)ccc1OCC
InChIInChI=1S/C24H32N4O7/c1-5-11-25-23(29)18-13-17(9-10-20(18)33-6-2)27-24(30)26-15-16-12-22(35-8-4)19(28(31)32)14-21(16)34-7-3/h9-10,12-14H,5-8,11,15H2,1-4H3,(H,25,29)(H2,26,27,30)
InChIKeyMKTJXRFLSKPEJI-UHFFFAOYSA-N
XLogP4.25
TPSA141.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 54.25
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

5-[(2,5-diethoxy-4-methylsulfonylphenyl)methylcarbamoylamino]-2-ethoxy-N-ethylbenzamide
CID 141452107
3-[[[5-[(2,5-diethoxy-4-methylsulfonylphenyl)methylcarbamoylamino]-2-ethoxybenzoyl]amino]methyl]benzoic acid
CID 175295698
phenyl N-[(2,5-diethoxy-4-nitrophenyl)methyl]carbamate
CID 141451542
5-[(4-amino-2,5-diethoxyphenyl)methylcarbamoylamino]-2-ethoxy-N-(6-methyl-2-pyridinyl)benzamide
CID 141452215
2-ethoxy-N-[4-(4-fluoro-3-nitroanilino)-4-oxobutyl]benzamide
CID 9077017
1-hexyl-3-(4-methyl-3-nitrophenyl)urea
CID 47192495
1-(4-chloro-3-nitrophenyl)-3-(2-ethoxyethyl)urea
CID 47248429
N-butyl-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 36711005
3-ethoxy-4-methoxy-N-(4-methyl-3-nitrophenyl)benzamide
CID 26575664
N-(3,4-diethoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 1265698
2-ethoxy-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 4926948
1-butyl-3-[4-ethoxy-3-(hydroxymethyl)phenyl]urea
CID 54903739

Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-diethoxy-4-nitrophenyl)methylcarbamoylamino]-2-ethoxy-N-propylbenzamide?
The IUPAC name of 5-[(2,5-diethoxy-4-nitrophenyl)methylcarbamoylamino]-2-ethoxy-N-propylbenzamide (CID 141452117) is 5-[(2,5-diethoxy-4-nitrophenyl)methylcarbamoylamino]-2-ethoxy-N-propylbenzamide.
What is the SMILES notation for 5-[(2,5-diethoxy-4-nitrophenyl)methylcarbamoylamino]-2-ethoxy-N-propylbenzamide?
The canonical SMILES for 5-[(2,5-diethoxy-4-nitrophenyl)methylcarbamoylamino]-2-ethoxy-N-propylbenzamide is CCCNC(=O)c1cc(NC(=O)NCc2cc(OCC)c([N+](=O)[O-])cc2OCC)ccc1OCC.
What is the InChIKey of 5-[(2,5-diethoxy-4-nitrophenyl)methylcarbamoylamino]-2-ethoxy-N-propylbenzamide?
The InChIKey is MKTJXRFLSKPEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O7/c1-5-11-25-23(29)18-13-17(9-10-20(18)33-6-2)27-24(30)26-15-16-12-22(35-8-4)19(28(31)32)14-21(16)34-7-3/h9-10,12-14H,5-8,11,15H2,1-4H3,(H,25,29)(H2,26,27,30).
What are the key properties of 5-[(2,5-diethoxy-4-nitrophenyl)methylcarbamoylamino]-2-ethoxy-N-propylbenzamide?
5-[(2,5-diethoxy-4-nitrophenyl)methylcarbamoylamino]-2-ethoxy-N-propylbenzamide has a molecular weight of 488.54 g/mol, XLogP of 4.25, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-diethoxy-4-nitrophenyl)methylcarbamoylamino]-2-ethoxy-N-propylbenzamide is sourced from PubChem (CID 141452117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).