N-[2-(dimethylamino)ethyl]-4-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-3-nitrobenzamide

C18H23N5O5 — CID 42770327

IUPACN-[2-(dimethylamino)ethyl]-4-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-3-nitrobenzamide
SMILESCc1cc(NC(=O)CN(CCN(C)C)C(=O)c2ccc(C)c([N+](=O)[O-])c2)no1
InChIInChI=1S/C18H23N5O5/c1-12-5-6-14(10-15(12)23(26)27)18(25)22(8-7-21(3)4)11-17(24)19-16-9-13(2)28-20-16/h5-6,9-10H,7-8,11H2,1-4H3,(H,19,20,24)
InChIKeyZRQFUWMALJSUSA-UHFFFAOYSA-N
MW389.41 g/mol
LogP1.84
Rot. Bonds8

About N-[2-(dimethylamino)ethyl]-4-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-3-nitrobenzamide

N-[2-(dimethylamino)ethyl]-4-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-3-nitrobenzamide (PubChem CID 42770327) has the molecular formula C18H23N5O5 and a molecular weight of 389.41 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-3-nitrobenzamide
PubChem CID42770327
Molecular FormulaC18H23N5O5
Molecular Weight389.41 g/mol
Exact Mass389.17
IUPAC NameN-[2-(dimethylamino)ethyl]-4-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-3-nitrobenzamide
SMILESCc1cc(NC(=O)CN(CCN(C)C)C(=O)c2ccc(C)c([N+](=O)[O-])c2)no1
InChIInChI=1S/C18H23N5O5/c1-12-5-6-14(10-15(12)23(26)27)18(25)22(8-7-21(3)4)11-17(24)19-16-9-13(2)28-20-16/h5-6,9-10H,7-8,11H2,1-4H3,(H,19,20,24)
InChIKeyZRQFUWMALJSUSA-UHFFFAOYSA-N
XLogP1.84
TPSA121.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 51.84
H-Bond Donors ≤ 51
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

4-chloro-N-[2-(dimethylamino)ethyl]-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]benzamide
CID 42770323
N-[2-(dimethylamino)ethyl]-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 42770329
N-(3-methoxypropyl)-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-3-nitrobenzamide
CID 4054596
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-4-methyl-3-nitrobenzamide
CID 24553223
N-ethyl-4-methyl-3-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 24529355
N-[2-(dimethylamino)ethyl]-4-methyl-3-nitrobenzamide
CID 878179
N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(3-methoxypropyl)-4-methyl-3-nitrobenzamide
CID 5212449
N-butyl-4-fluoro-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]benzamide
CID 4307508
N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-methyl-3-nitrobenzamide
CID 1052547
4-butoxy-N-butyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]benzamide
CID 5082068
N-(3-methoxypropyl)-4-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]benzamide
CID 3339655
N-butyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitrobenzamide
CID 4598352

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-3-nitrobenzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-3-nitrobenzamide (CID 42770327) is N-[2-(dimethylamino)ethyl]-4-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-3-nitrobenzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-3-nitrobenzamide is Cc1cc(NC(=O)CN(CCN(C)C)C(=O)c2ccc(C)c([N+](=O)[O-])c2)no1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-3-nitrobenzamide?
The InChIKey is ZRQFUWMALJSUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O5/c1-12-5-6-14(10-15(12)23(26)27)18(25)22(8-7-21(3)4)11-17(24)19-16-9-13(2)28-20-16/h5-6,9-10H,7-8,11H2,1-4H3,(H,19,20,24).
What are the key properties of N-[2-(dimethylamino)ethyl]-4-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-3-nitrobenzamide?
N-[2-(dimethylamino)ethyl]-4-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-3-nitrobenzamide has a molecular weight of 389.41 g/mol, XLogP of 1.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-3-nitrobenzamide is sourced from PubChem (CID 42770327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).