N-[(1S,3S)-2,2-dimethyl-3-[[5-[(N-methylanilino)methyl]-1,2-oxazol-3-yl]methyl]cyclobutyl]-4-methoxybenzamide

C26H31N3O3 — CID 56774375

IUPACN-[(1S,3S)-2,2-dimethyl-3-[[5-[(N-methylanilino)methyl]-1,2-oxazol-3-yl]methyl]cyclobutyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@H]2C[C@@H](Cc3cc(CN(C)c4ccccc4)on3)C2(C)C)cc1
InChIInChI=1S/C26H31N3O3/c1-26(2)19(15-24(26)27-25(30)18-10-12-22(31-4)13-11-18)14-20-16-23(32-28-20)17-29(3)21-8-6-5-7-9-21/h5-13,16,19,24H,14-15,17H2,1-4H3,(H,27,30)/t19-,24+/m1/s1
InChIKeyRDAROVHUYTZAOY-DVECYGJZSA-N
MW433.55 g/mol
LogP4.71
Rot. Bonds8

About N-[(1S,3S)-2,2-dimethyl-3-[[5-[(N-methylanilino)methyl]-1,2-oxazol-3-yl]methyl]cyclobutyl]-4-methoxybenzamide

N-[(1S,3S)-2,2-dimethyl-3-[[5-[(N-methylanilino)methyl]-1,2-oxazol-3-yl]methyl]cyclobutyl]-4-methoxybenzamide (PubChem CID 56774375) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is N-[(1S,3S)-2,2-dimethyl-3-[[5-[(N-methylanilino)methyl]-1,2-oxazol-3-yl]methyl]cyclobutyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(1S,3S)-2,2-dimethyl-3-[[5-[(N-methylanilino)methyl]-1,2-oxazol-3-yl]methyl]cyclobutyl]-4-methoxybenzamide
PubChem CID56774375
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC NameN-[(1S,3S)-2,2-dimethyl-3-[[5-[(N-methylanilino)methyl]-1,2-oxazol-3-yl]methyl]cyclobutyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@H]2C[C@@H](Cc3cc(CN(C)c4ccccc4)on3)C2(C)C)cc1
InChIInChI=1S/C26H31N3O3/c1-26(2)19(15-24(26)27-25(30)18-10-12-22(31-4)13-11-18)14-20-16-23(32-28-20)17-29(3)21-8-6-5-7-9-21/h5-13,16,19,24H,14-15,17H2,1-4H3,(H,27,30)/t19-,24+/m1/s1
InChIKeyRDAROVHUYTZAOY-DVECYGJZSA-N
XLogP4.71
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S,3S)-2,2-dimethyl-3-[[5-[(4-phenylpiperazin-1-yl)methyl]-1,2-oxazol-3-yl]methyl]cyclobutyl]-4-methoxybenzamide
CID 56774381
N-[[3-[[(1S,3S)-3-amino-2,2-dimethylcyclobutyl]methyl]-1,2-oxazol-5-yl]methyl]-N-methylaniline
CID 56774259
N-[(1S,3S)-3-[[5-(hydroxymethyl)-1,2-oxazol-3-yl]methyl]-2,2-dimethylcyclobutyl]cyclohexanecarboxamide
CID 56774112
N-[(1S,3S)-2,2-dimethyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]cyclobutyl]-2-methylpropanamide
CID 56774321
trans-(1S,3S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]-N-cyclobutyl-2,2-dimethylcyclobutan-1-amine
CID 56774137
N-[(1S,3S)-2,2-dimethyl-3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]cyclobutyl]oxan-4-amine
CID 56774162
N-[(1S,3S)-3-[[5-(cyclohexylmethyl)-1,2-oxazol-3-yl]methyl]-2,2-dimethylcyclobutyl]cyclobutanecarboxamide
CID 56774179
N-(3-methoxy-2,2-dimethylcyclobutyl)benzamide
CID 113252924
trans-(1S,3S)-3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-2,2-dimethyl-N-propylcyclobutan-1-amine
CID 56774093
4-methoxy-3-[(N-methylanilino)methyl]benzoic acid
CID 62016912
4-[(4-methoxy-N-methylanilino)methyl]-3-methylbenzoic acid
CID 114485460
5-[(4-methoxy-N-methylanilino)methyl]furan-3-carbohydrazide
CID 63584554

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3S)-2,2-dimethyl-3-[[5-[(N-methylanilino)methyl]-1,2-oxazol-3-yl]methyl]cyclobutyl]-4-methoxybenzamide?
The IUPAC name of N-[(1S,3S)-2,2-dimethyl-3-[[5-[(N-methylanilino)methyl]-1,2-oxazol-3-yl]methyl]cyclobutyl]-4-methoxybenzamide (CID 56774375) is N-[(1S,3S)-2,2-dimethyl-3-[[5-[(N-methylanilino)methyl]-1,2-oxazol-3-yl]methyl]cyclobutyl]-4-methoxybenzamide.
What is the SMILES notation for N-[(1S,3S)-2,2-dimethyl-3-[[5-[(N-methylanilino)methyl]-1,2-oxazol-3-yl]methyl]cyclobutyl]-4-methoxybenzamide?
The canonical SMILES for N-[(1S,3S)-2,2-dimethyl-3-[[5-[(N-methylanilino)methyl]-1,2-oxazol-3-yl]methyl]cyclobutyl]-4-methoxybenzamide is COc1ccc(C(=O)N[C@H]2C[C@@H](Cc3cc(CN(C)c4ccccc4)on3)C2(C)C)cc1.
What is the InChIKey of N-[(1S,3S)-2,2-dimethyl-3-[[5-[(N-methylanilino)methyl]-1,2-oxazol-3-yl]methyl]cyclobutyl]-4-methoxybenzamide?
The InChIKey is RDAROVHUYTZAOY-DVECYGJZSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-26(2)19(15-24(26)27-25(30)18-10-12-22(31-4)13-11-18)14-20-16-23(32-28-20)17-29(3)21-8-6-5-7-9-21/h5-13,16,19,24H,14-15,17H2,1-4H3,(H,27,30)/t19-,24+/m1/s1.
What are the key properties of N-[(1S,3S)-2,2-dimethyl-3-[[5-[(N-methylanilino)methyl]-1,2-oxazol-3-yl]methyl]cyclobutyl]-4-methoxybenzamide?
N-[(1S,3S)-2,2-dimethyl-3-[[5-[(N-methylanilino)methyl]-1,2-oxazol-3-yl]methyl]cyclobutyl]-4-methoxybenzamide has a molecular weight of 433.55 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3S)-2,2-dimethyl-3-[[5-[(N-methylanilino)methyl]-1,2-oxazol-3-yl]methyl]cyclobutyl]-4-methoxybenzamide is sourced from PubChem (CID 56774375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).