2-(1-amino-2-methylbutyl)-N-[4-[2-(4-aminophenyl)ethyl]phenyl]-1,3-oxazole-4-carboxamide

C23H28N4O2 — CID 3866544

IUPAC2-(1-amino-2-methylbutyl)-N-[4-[2-(4-aminophenyl)ethyl]phenyl]-1,3-oxazole-4-carboxamide
SMILESCCC(C)C(N)c1nc(C(=O)Nc2ccc(CCc3ccc(N)cc3)cc2)co1
InChIInChI=1S/C23H28N4O2/c1-3-15(2)21(25)23-27-20(14-29-23)22(28)26-19-12-8-17(9-13-19)5-4-16-6-10-18(24)11-7-16/h6-15,21H,3-5,24-25H2,1-2H3,(H,26,28)
InChIKeyONDWIQXGVPBTKS-UHFFFAOYSA-N
MW392.50 g/mol
LogP4.34
Rot. Bonds8

About 2-(1-amino-2-methylbutyl)-N-[4-[2-(4-aminophenyl)ethyl]phenyl]-1,3-oxazole-4-carboxamide

2-(1-amino-2-methylbutyl)-N-[4-[2-(4-aminophenyl)ethyl]phenyl]-1,3-oxazole-4-carboxamide (PubChem CID 3866544) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 2-(1-amino-2-methylbutyl)-N-[4-[2-(4-aminophenyl)ethyl]phenyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-(1-amino-2-methylbutyl)-N-[4-[2-(4-aminophenyl)ethyl]phenyl]-1,3-oxazole-4-carboxamide
PubChem CID3866544
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name2-(1-amino-2-methylbutyl)-N-[4-[2-(4-aminophenyl)ethyl]phenyl]-1,3-oxazole-4-carboxamide
SMILESCCC(C)C(N)c1nc(C(=O)Nc2ccc(CCc3ccc(N)cc3)cc2)co1
InChIInChI=1S/C23H28N4O2/c1-3-15(2)21(25)23-27-20(14-29-23)22(28)26-19-12-8-17(9-13-19)5-4-16-6-10-18(24)11-7-16/h6-15,21H,3-5,24-25H2,1-2H3,(H,26,28)
InChIKeyONDWIQXGVPBTKS-UHFFFAOYSA-N
XLogP4.34
TPSA107.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-aminobenzoyl)phenyl]-2-(1-amino-2-hydroxypropyl)-1,3-oxazole-4-carboxamide
CID 3864832
2-(1-amino-2-methylbutyl)-N-[(3,4-dichlorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 5100414
2-(1-amino-2-hydroxypropyl)-N-(4-iodophenyl)-1,3-oxazole-4-carboxamide
CID 3862698
N-[4-(4-aminobenzoyl)phenyl]-2-(1-aminobutyl)-1,3-oxazole-4-carboxamide
CID 3862852
methyl 2-[[2-(1-amino-2-methylbutyl)-1,3-oxazole-4-carbonyl]amino]-3-(4-chlorophenyl)propanoate
CID 5158045
2-(1-amino-2-methylpropyl)-N-(4-bromophenyl)-1,3-oxazole-4-carboxamide
CID 3827756
2-(1-aminopropyl)-N-(4-tert-butylphenyl)-1,3-oxazole-4-carboxamide
CID 3780432
2-(1-amino-2-methylbutyl)-N-pentadecyl-1,3-oxazole-4-carboxamide
CID 3824160
2-(1-amino-2-methylbutyl)-N-nonyl-1,3-oxazole-4-carboxamide
CID 3866894
2-(1-aminoethyl)-N-(4-iodophenyl)-1,3-oxazole-4-carboxamide
CID 5182510
2-(1-amino-2-phenylethyl)-N-(4-ethylphenyl)-1,3-oxazole-4-carboxamide
CID 3426251
2-(1-amino-2-methylpropyl)-N-(3,4-dimethylphenyl)-1,3-oxazole-4-carboxamide
CID 3847870

Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-2-methylbutyl)-N-[4-[2-(4-aminophenyl)ethyl]phenyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-(1-amino-2-methylbutyl)-N-[4-[2-(4-aminophenyl)ethyl]phenyl]-1,3-oxazole-4-carboxamide (CID 3866544) is 2-(1-amino-2-methylbutyl)-N-[4-[2-(4-aminophenyl)ethyl]phenyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-(1-amino-2-methylbutyl)-N-[4-[2-(4-aminophenyl)ethyl]phenyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-(1-amino-2-methylbutyl)-N-[4-[2-(4-aminophenyl)ethyl]phenyl]-1,3-oxazole-4-carboxamide is CCC(C)C(N)c1nc(C(=O)Nc2ccc(CCc3ccc(N)cc3)cc2)co1.
What is the InChIKey of 2-(1-amino-2-methylbutyl)-N-[4-[2-(4-aminophenyl)ethyl]phenyl]-1,3-oxazole-4-carboxamide?
The InChIKey is ONDWIQXGVPBTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-3-15(2)21(25)23-27-20(14-29-23)22(28)26-19-12-8-17(9-13-19)5-4-16-6-10-18(24)11-7-16/h6-15,21H,3-5,24-25H2,1-2H3,(H,26,28).
What are the key properties of 2-(1-amino-2-methylbutyl)-N-[4-[2-(4-aminophenyl)ethyl]phenyl]-1,3-oxazole-4-carboxamide?
2-(1-amino-2-methylbutyl)-N-[4-[2-(4-aminophenyl)ethyl]phenyl]-1,3-oxazole-4-carboxamide has a molecular weight of 392.50 g/mol, XLogP of 4.34, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-2-methylbutyl)-N-[4-[2-(4-aminophenyl)ethyl]phenyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 3866544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).