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

C16H17ClN4O5 — CID 1195801

IUPAC2-[[(2-chloro-4-nitrobenzoyl)-ethylamino]methyl]-N-ethyl-1,3-oxazole-4-carboxamide
SMILESCCNC(=O)c1coc(CN(CC)C(=O)c2ccc([N+](=O)[O-])cc2Cl)n1
InChIInChI=1S/C16H17ClN4O5/c1-3-18-15(22)13-9-26-14(19-13)8-20(4-2)16(23)11-6-5-10(21(24)25)7-12(11)17/h5-7,9H,3-4,8H2,1-2H3,(H,18,22)
InChIKeyWNPOJCKJLADKRJ-UHFFFAOYSA-N
MW380.79 g/mol
LogP2.65
Rot. Bonds7

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

2-[[(2-chloro-4-nitrobenzoyl)-ethylamino]methyl]-N-ethyl-1,3-oxazole-4-carboxamide (PubChem CID 1195801) has the molecular formula C16H17ClN4O5 and a molecular weight of 380.79 g/mol. Its IUPAC name is 2-[[(2-chloro-4-nitrobenzoyl)-ethylamino]methyl]-N-ethyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(2-chloro-4-nitrobenzoyl)-ethylamino]methyl]-N-ethyl-1,3-oxazole-4-carboxamide
PubChem CID1195801
Molecular FormulaC16H17ClN4O5
Molecular Weight380.79 g/mol
Exact Mass380.09
IUPAC Name2-[[(2-chloro-4-nitrobenzoyl)-ethylamino]methyl]-N-ethyl-1,3-oxazole-4-carboxamide
SMILESCCNC(=O)c1coc(CN(CC)C(=O)c2ccc([N+](=O)[O-])cc2Cl)n1
InChIInChI=1S/C16H17ClN4O5/c1-3-18-15(22)13-9-26-14(19-13)8-20(4-2)16(23)11-6-5-10(21(24)25)7-12(11)17/h5-7,9H,3-4,8H2,1-2H3,(H,18,22)
InChIKeyWNPOJCKJLADKRJ-UHFFFAOYSA-N
XLogP2.65
TPSA118.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.79
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

methyl 2-[[(2-chloro-4-nitrobenzoyl)-cyclopropylamino]methyl]-1,3-oxazole-4-carboxylate
CID 4319931
methyl 2-[[(2-chloro-4-nitrobenzoyl)-cyclohexylamino]methyl]-1,3-oxazole-4-carboxylate
CID 42766600
2-chloro-N-ethyl-N-(2-methylbutyl)-4-nitrobenzamide
CID 79480486
N-butyl-2-chloro-N-ethyl-4-nitrobenzamide
CID 2290302
2-chloro-N,N-bis(2-hydroxyethyl)-4-nitrobenzamide
CID 60653170
2-[[decanoyl(ethyl)amino]methyl]-N-ethyl-1,3-oxazole-4-carboxamide
CID 3990997
methyl 2-[[(2,4-dichlorobenzoyl)-propylamino]methyl]-1,3-oxazole-4-carboxylate
CID 1197455
N-(2-methylpropyl)-2-[[2-methylpropyl-(3-nitrobenzoyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 3643941
2-[carboxymethyl-(2-chloro-4-nitrobenzoyl)amino]acetic acid
CID 63651342
2-chloro-N,N-dihexyl-4-nitrobenzamide
CID 4082207
N-(2-methylpropyl)-2-[[2-methylpropyl-[(4-nitrophenyl)carbamoyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 3531368
2-chloro-N,N-bis(cyanomethyl)-4-nitrobenzamide
CID 796594

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-chloro-4-nitrobenzoyl)-ethylamino]methyl]-N-ethyl-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[(2-chloro-4-nitrobenzoyl)-ethylamino]methyl]-N-ethyl-1,3-oxazole-4-carboxamide (CID 1195801) is 2-[[(2-chloro-4-nitrobenzoyl)-ethylamino]methyl]-N-ethyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[(2-chloro-4-nitrobenzoyl)-ethylamino]methyl]-N-ethyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[(2-chloro-4-nitrobenzoyl)-ethylamino]methyl]-N-ethyl-1,3-oxazole-4-carboxamide is CCNC(=O)c1coc(CN(CC)C(=O)c2ccc([N+](=O)[O-])cc2Cl)n1.
What is the InChIKey of 2-[[(2-chloro-4-nitrobenzoyl)-ethylamino]methyl]-N-ethyl-1,3-oxazole-4-carboxamide?
The InChIKey is WNPOJCKJLADKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O5/c1-3-18-15(22)13-9-26-14(19-13)8-20(4-2)16(23)11-6-5-10(21(24)25)7-12(11)17/h5-7,9H,3-4,8H2,1-2H3,(H,18,22).
What are the key properties of 2-[[(2-chloro-4-nitrobenzoyl)-ethylamino]methyl]-N-ethyl-1,3-oxazole-4-carboxamide?
2-[[(2-chloro-4-nitrobenzoyl)-ethylamino]methyl]-N-ethyl-1,3-oxazole-4-carboxamide has a molecular weight of 380.79 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-chloro-4-nitrobenzoyl)-ethylamino]methyl]-N-ethyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 1195801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).