4-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-N-(3-morpholin-4-ium-4-ylpropyl)benzamide

C21H29N4O4+ — CID 7440055

IUPAC4-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-N-(3-morpholin-4-ium-4-ylpropyl)benzamide
SMILESCc1ccc(C(=O)N(CCC[NH+]2CCOCC2)CC(=O)Nc2cc(C)on2)cc1
InChIInChI=1S/C21H28N4O4/c1-16-4-6-18(7-5-16)21(27)25(9-3-8-24-10-12-28-13-11-24)15-20(26)22-19-14-17(2)29-23-19/h4-7,14H,3,8-13,15H2,1-2H3,(H,22,23,26)/p+1
InChIKeyYCRMADHYKCFABW-UHFFFAOYSA-O
MW401.49 g/mol
LogP0.68
Rot. Bonds8

About 4-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-N-(3-morpholin-4-ium-4-ylpropyl)benzamide

4-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-N-(3-morpholin-4-ium-4-ylpropyl)benzamide (PubChem CID 7440055) has the molecular formula C21H29N4O4+ and a molecular weight of 401.49 g/mol. Its IUPAC name is 4-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-N-(3-morpholin-4-ium-4-ylpropyl)benzamide.

Molecular Properties

Compound Name4-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-N-(3-morpholin-4-ium-4-ylpropyl)benzamide
PubChem CID7440055
Molecular FormulaC21H29N4O4+
Molecular Weight401.49 g/mol
Exact Mass401.22
IUPAC Name4-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-N-(3-morpholin-4-ium-4-ylpropyl)benzamide
SMILESCc1ccc(C(=O)N(CCC[NH+]2CCOCC2)CC(=O)Nc2cc(C)on2)cc1
InChIInChI=1S/C21H28N4O4/c1-16-4-6-18(7-5-16)21(27)25(9-3-8-24-10-12-28-13-11-24)15-20(26)22-19-14-17(2)29-23-19/h4-7,14H,3,8-13,15H2,1-2H3,(H,22,23,26)/p+1
InChIKeyYCRMADHYKCFABW-UHFFFAOYSA-O
XLogP0.68
TPSA89.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-N-(3-morpholin-4-ium-4-ylpropyl)cyclopentanecarboxamide
CID 7360968
3-chloro-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-N-(2-morpholin-4-ium-4-ylethyl)benzamide
CID 7404873
N-(3-methoxypropyl)-4-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]benzamide
CID 3339655
4-butyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-N-(2-piperidin-1-ium-1-ylethyl)benzamide
CID 7262304
4-tert-butyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-N-(2-piperidin-1-ium-1-ylethyl)benzamide
CID 7415779
(2R)-2-ethyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-N-(3-morpholin-4-ium-4-ylpropyl)hexanamide
CID 7258952
3,4-dichloro-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 3462860
N-butyl-4-fluoro-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]benzamide
CID 4307508
4-ethyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 42770301
3-chloro-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ium-1-ylethyl)benzamide
CID 7296183
4-butoxy-N-butyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]benzamide
CID 5082068
N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)-4-pentylbenzamide
CID 4083024

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-N-(3-morpholin-4-ium-4-ylpropyl)benzamide?
The IUPAC name of 4-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-N-(3-morpholin-4-ium-4-ylpropyl)benzamide (CID 7440055) is 4-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-N-(3-morpholin-4-ium-4-ylpropyl)benzamide.
What is the SMILES notation for 4-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-N-(3-morpholin-4-ium-4-ylpropyl)benzamide?
The canonical SMILES for 4-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-N-(3-morpholin-4-ium-4-ylpropyl)benzamide is Cc1ccc(C(=O)N(CCC[NH+]2CCOCC2)CC(=O)Nc2cc(C)on2)cc1.
What is the InChIKey of 4-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-N-(3-morpholin-4-ium-4-ylpropyl)benzamide?
The InChIKey is YCRMADHYKCFABW-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H28N4O4/c1-16-4-6-18(7-5-16)21(27)25(9-3-8-24-10-12-28-13-11-24)15-20(26)22-19-14-17(2)29-23-19/h4-7,14H,3,8-13,15H2,1-2H3,(H,22,23,26)/p+1.
What are the key properties of 4-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-N-(3-morpholin-4-ium-4-ylpropyl)benzamide?
4-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-N-(3-morpholin-4-ium-4-ylpropyl)benzamide has a molecular weight of 401.49 g/mol, XLogP of 0.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-N-(3-morpholin-4-ium-4-ylpropyl)benzamide is sourced from PubChem (CID 7440055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).