N-[(E)-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methylideneamino]-3-methoxy-4-(3-methylbutoxy)benzamide

C24H30N4O4 — CID 55364065

IUPACN-[(E)-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methylideneamino]-3-methoxy-4-(3-methylbutoxy)benzamide
SMILESCOc1cc(C(=O)N/N=C/c2cc(C)n(-c3cc(C)on3)c2C)ccc1OCCC(C)C
InChIInChI=1S/C24H30N4O4/c1-15(2)9-10-31-21-8-7-19(13-22(21)30-6)24(29)26-25-14-20-11-16(3)28(18(20)5)23-12-17(4)32-27-23/h7-8,11-15H,9-10H2,1-6H3,(H,26,29)/b25-14+
InChIKeyBNOSFTJXMGJSPW-AFUMVMLFSA-N
MW438.53 g/mol
LogP4.59
Rot. Bonds9

About N-[(E)-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methylideneamino]-3-methoxy-4-(3-methylbutoxy)benzamide

N-[(E)-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methylideneamino]-3-methoxy-4-(3-methylbutoxy)benzamide (PubChem CID 55364065) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is N-[(E)-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methylideneamino]-3-methoxy-4-(3-methylbutoxy)benzamide.

Molecular Properties

Compound NameN-[(E)-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methylideneamino]-3-methoxy-4-(3-methylbutoxy)benzamide
PubChem CID55364065
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC NameN-[(E)-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methylideneamino]-3-methoxy-4-(3-methylbutoxy)benzamide
SMILESCOc1cc(C(=O)N/N=C/c2cc(C)n(-c3cc(C)on3)c2C)ccc1OCCC(C)C
InChIInChI=1S/C24H30N4O4/c1-15(2)9-10-31-21-8-7-19(13-22(21)30-6)24(29)26-25-14-20-11-16(3)28(18(20)5)23-12-17(4)32-27-23/h7-8,11-15H,9-10H2,1-6H3,(H,26,29)/b25-14+
InChIKeyBNOSFTJXMGJSPW-AFUMVMLFSA-N
XLogP4.59
TPSA90.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 9154315
N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-methoxy-4-(3-methylbutoxy)benzamide
CID 8981647
N-[(Z)-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methylideneamino]-2-(3-fluorophenoxy)acetamide
CID 9146150
4-bromo-N-[(Z)-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methylideneamino]-1H-pyrrole-2-carboxamide
CID 8983346
3,4,5-triethoxy-N-[(E)-[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]benzamide
CID 16556056
4-(3-methylbutoxy)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 4927366
3,4-dimethoxy-N-[(Z)-(2,4,5-trimethylphenyl)methylideneamino]benzamide
CID 9232674
N-[(Z)-[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]acetamide
CID 9074141
N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-4-(3-methylbutoxy)benzamide
CID 8979784
4-ethoxy-N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 17246337
[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]urea
CID 2588719
N-(4-hydroxyphenyl)-3-methoxy-4-(3-methylbutoxy)benzamide
CID 51186820

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methylideneamino]-3-methoxy-4-(3-methylbutoxy)benzamide?
The IUPAC name of N-[(E)-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methylideneamino]-3-methoxy-4-(3-methylbutoxy)benzamide (CID 55364065) is N-[(E)-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methylideneamino]-3-methoxy-4-(3-methylbutoxy)benzamide.
What is the SMILES notation for N-[(E)-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methylideneamino]-3-methoxy-4-(3-methylbutoxy)benzamide?
The canonical SMILES for N-[(E)-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methylideneamino]-3-methoxy-4-(3-methylbutoxy)benzamide is COc1cc(C(=O)N/N=C/c2cc(C)n(-c3cc(C)on3)c2C)ccc1OCCC(C)C.
What is the InChIKey of N-[(E)-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methylideneamino]-3-methoxy-4-(3-methylbutoxy)benzamide?
The InChIKey is BNOSFTJXMGJSPW-AFUMVMLFSA-N. The full InChI is InChI=1S/C24H30N4O4/c1-15(2)9-10-31-21-8-7-19(13-22(21)30-6)24(29)26-25-14-20-11-16(3)28(18(20)5)23-12-17(4)32-27-23/h7-8,11-15H,9-10H2,1-6H3,(H,26,29)/b25-14+.
What are the key properties of N-[(E)-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methylideneamino]-3-methoxy-4-(3-methylbutoxy)benzamide?
N-[(E)-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methylideneamino]-3-methoxy-4-(3-methylbutoxy)benzamide has a molecular weight of 438.53 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methylideneamino]-3-methoxy-4-(3-methylbutoxy)benzamide is sourced from PubChem (CID 55364065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).