2-[[(4-chloro-3-nitrobenzoyl)-(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-oxazole-4-carboxamide

C20H25ClN4O7 — CID 42766204

IUPAC2-[[(4-chloro-3-nitrobenzoyl)-(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-oxazole-4-carboxamide
SMILESCOCCCNC(=O)c1coc(CN(CCCOC)C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C20H25ClN4O7/c1-30-9-3-7-22-19(26)16-13-32-18(23-16)12-24(8-4-10-31-2)20(27)14-5-6-15(21)17(11-14)25(28)29/h5-6,11,13H,3-4,7-10,12H2,1-2H3,(H,22,26)
InChIKeyOVDUNUGVWXZRAY-UHFFFAOYSA-N
MW468.89 g/mol
LogP2.68
Rot. Bonds13

About 2-[[(4-chloro-3-nitrobenzoyl)-(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-oxazole-4-carboxamide

2-[[(4-chloro-3-nitrobenzoyl)-(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-oxazole-4-carboxamide (PubChem CID 42766204) has the molecular formula C20H25ClN4O7 and a molecular weight of 468.89 g/mol. Its IUPAC name is 2-[[(4-chloro-3-nitrobenzoyl)-(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(4-chloro-3-nitrobenzoyl)-(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-oxazole-4-carboxamide
PubChem CID42766204
Molecular FormulaC20H25ClN4O7
Molecular Weight468.89 g/mol
Exact Mass468.14
IUPAC Name2-[[(4-chloro-3-nitrobenzoyl)-(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-oxazole-4-carboxamide
SMILESCOCCCNC(=O)c1coc(CN(CCCOC)C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C20H25ClN4O7/c1-30-9-3-7-22-19(26)16-13-32-18(23-16)12-24(8-4-10-31-2)20(27)14-5-6-15(21)17(11-14)25(28)29/h5-6,11,13H,3-4,7-10,12H2,1-2H3,(H,22,26)
InChIKeyOVDUNUGVWXZRAY-UHFFFAOYSA-N
XLogP2.68
TPSA137.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.89
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-[[(3-fluorobenzoyl)-(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-oxazole-4-carboxamide
CID 4567958
N-(3-methylbutyl)-2-[[3-methylbutyl-(4-methyl-3-nitrobenzoyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 3620421
2-[[(2-chlorobenzoyl)-(3-ethoxypropyl)amino]methyl]-N-(3-ethoxypropyl)-1,3-oxazole-4-carboxamide
CID 3436571
4-chloro-N-[3-(2-methoxyethoxy)propyl]-3-nitrobenzamide
CID 60668587
N-(2-methoxyethyl)-2-[[2-methoxyethyl-(4-methylbenzoyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 4037478
ethyl 4-[[3-methoxypropyl-[[4-(3-methoxypropylcarbamoyl)-1,3-oxazol-2-yl]methyl]carbamoyl]amino]benzoate
CID 3624648
2-[[(3-methoxyphenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-oxazole-4-carboxamide
CID 3945915
N-(3-methoxypropyl)-2-[[3-methoxypropyl-[(2R)-2-phenylbutanoyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 7271474
methyl 2-[[3-methoxypropyl-[4-(trifluoromethyl)benzoyl]amino]methyl]-1,3-oxazole-4-carboxylate
CID 3876938
4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide
CID 4981185
2-[[(3-chloro-2,2-dimethylpropanoyl)-(3-ethoxypropyl)amino]methyl]-N-(3-ethoxypropyl)-1,3-oxazole-4-carboxamide
CID 3645479
4-chloro-N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzamide
CID 51232675

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-chloro-3-nitrobenzoyl)-(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[(4-chloro-3-nitrobenzoyl)-(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-oxazole-4-carboxamide (CID 42766204) is 2-[[(4-chloro-3-nitrobenzoyl)-(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[(4-chloro-3-nitrobenzoyl)-(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[(4-chloro-3-nitrobenzoyl)-(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-oxazole-4-carboxamide is COCCCNC(=O)c1coc(CN(CCCOC)C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)n1.
What is the InChIKey of 2-[[(4-chloro-3-nitrobenzoyl)-(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-oxazole-4-carboxamide?
The InChIKey is OVDUNUGVWXZRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O7/c1-30-9-3-7-22-19(26)16-13-32-18(23-16)12-24(8-4-10-31-2)20(27)14-5-6-15(21)17(11-14)25(28)29/h5-6,11,13H,3-4,7-10,12H2,1-2H3,(H,22,26).
What are the key properties of 2-[[(4-chloro-3-nitrobenzoyl)-(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-oxazole-4-carboxamide?
2-[[(4-chloro-3-nitrobenzoyl)-(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-oxazole-4-carboxamide has a molecular weight of 468.89 g/mol, XLogP of 2.68, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-chloro-3-nitrobenzoyl)-(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 42766204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).