2-[3-methylbutyl-[(4-nitrophenyl)carbamoyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

C18H23N5O5 — CID 3338382

IUPAC2-[3-methylbutyl-[(4-nitrophenyl)carbamoyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CN(CCC(C)C)C(=O)Nc2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C18H23N5O5/c1-12(2)8-9-22(11-17(24)20-16-10-13(3)28-21-16)18(25)19-14-4-6-15(7-5-14)23(26)27/h4-7,10,12H,8-9,11H2,1-3H3,(H,19,25)(H,20,21,24)
InChIKeyHDFSGRASOGXKJE-UHFFFAOYSA-N
MW389.41 g/mol
LogP3.41
Rot. Bonds8

About 2-[3-methylbutyl-[(4-nitrophenyl)carbamoyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

2-[3-methylbutyl-[(4-nitrophenyl)carbamoyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 3338382) has the molecular formula C18H23N5O5 and a molecular weight of 389.41 g/mol. Its IUPAC name is 2-[3-methylbutyl-[(4-nitrophenyl)carbamoyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[3-methylbutyl-[(4-nitrophenyl)carbamoyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
PubChem CID3338382
Molecular FormulaC18H23N5O5
Molecular Weight389.41 g/mol
Exact Mass389.17
IUPAC Name2-[3-methylbutyl-[(4-nitrophenyl)carbamoyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CN(CCC(C)C)C(=O)Nc2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C18H23N5O5/c1-12(2)8-9-22(11-17(24)20-16-10-13(3)28-21-16)18(25)19-14-4-6-15(7-5-14)23(26)27/h4-7,10,12H,8-9,11H2,1-3H3,(H,19,25)(H,20,21,24)
InChIKeyHDFSGRASOGXKJE-UHFFFAOYSA-N
XLogP3.41
TPSA130.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 53.41
H-Bond Donors ≤ 52
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

2-[2-(diethylamino)ethyl-[(4-nitrophenyl)carbamoyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 42770460
2-chloro-N-(3-methylbutyl)-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]propanamide
CID 4167041
2-[3-methylbutyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 42769264
4-chloro-N-(3-methylbutyl)-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]benzamide
CID 4179187
2-[3-methoxypropyl-[(4-methylphenyl)carbamoyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 4165943
2-[(4-chloro-3-nitrophenyl)sulfonyl-(3-methylbutyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 5141625
2-[3-methylbutyl(methylsulfonyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 4105604
2-[acetyl(2-methylpropyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 813520
N-(3-methylbutyl)-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 42768974
(2S)-N-(3-methylbutyl)-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-2-phenylbutanamide
CID 7225268
2-[(3,4-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 42769251
2-[3-methylbutyl-(2-phenylmethoxyacetyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 42768973

Frequently Asked Questions

What is the IUPAC name of 2-[3-methylbutyl-[(4-nitrophenyl)carbamoyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The IUPAC name of 2-[3-methylbutyl-[(4-nitrophenyl)carbamoyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 3338382) is 2-[3-methylbutyl-[(4-nitrophenyl)carbamoyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.
What is the SMILES notation for 2-[3-methylbutyl-[(4-nitrophenyl)carbamoyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The canonical SMILES for 2-[3-methylbutyl-[(4-nitrophenyl)carbamoyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is Cc1cc(NC(=O)CN(CCC(C)C)C(=O)Nc2ccc([N+](=O)[O-])cc2)no1.
What is the InChIKey of 2-[3-methylbutyl-[(4-nitrophenyl)carbamoyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The InChIKey is HDFSGRASOGXKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O5/c1-12(2)8-9-22(11-17(24)20-16-10-13(3)28-21-16)18(25)19-14-4-6-15(7-5-14)23(26)27/h4-7,10,12H,8-9,11H2,1-3H3,(H,19,25)(H,20,21,24).
What are the key properties of 2-[3-methylbutyl-[(4-nitrophenyl)carbamoyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
2-[3-methylbutyl-[(4-nitrophenyl)carbamoyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 389.41 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methylbutyl-[(4-nitrophenyl)carbamoyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 3338382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).