N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide

C27H38N2O4 — CID 132613397

IUPACN-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)COc1cc(C)cc(C)c1C
InChIInChI=1S/C27H38N2O4/c1-9-23(26(31)28-27(5,6)7)29(16-21-11-10-12-22(15-21)32-8)25(30)17-33-24-14-18(2)13-19(3)20(24)4/h10-15,23H,9,16-17H2,1-8H3,(H,28,31)
InChIKeyMNTUOYXRXQONNH-UHFFFAOYSA-N
MW454.61 g/mol
LogP4.72
Rot. Bonds9

About N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide

N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide (PubChem CID 132613397) has the molecular formula C27H38N2O4 and a molecular weight of 454.61 g/mol. Its IUPAC name is N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide
PubChem CID132613397
Molecular FormulaC27H38N2O4
Molecular Weight454.61 g/mol
Exact Mass454.28
IUPAC NameN-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)COc1cc(C)cc(C)c1C
InChIInChI=1S/C27H38N2O4/c1-9-23(26(31)28-27(5,6)7)29(16-21-11-10-12-22(15-21)32-8)25(30)17-33-24-14-18(2)13-19(3)20(24)4/h10-15,23H,9,16-17H2,1-8H3,(H,28,31)
InChIKeyMNTUOYXRXQONNH-UHFFFAOYSA-N
XLogP4.72
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]propanamide
CID 132714222
N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide
CID 132616847
(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide
CID 100592705
N-tert-butyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133198204
N-tert-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132614198
N-tert-butyl-2-[(3-methoxyphenyl)methyl-propanoylamino]butanamide
CID 132760854
(2S)-N-[(2R)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]propanamide
CID 100606684
N-butan-2-yl-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]propanamide
CID 132714166
N-tert-butyl-2-[[2-(2,5-dimethylphenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132610261
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylbutanamide
CID 132625363
(2R)-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100549575
N-ethyl-2-[(4-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide
CID 132667994

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide?
The IUPAC name of N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide (CID 132613397) is N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide.
What is the SMILES notation for N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide?
The canonical SMILES for N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide is CCC(C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)COc1cc(C)cc(C)c1C.
What is the InChIKey of N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide?
The InChIKey is MNTUOYXRXQONNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O4/c1-9-23(26(31)28-27(5,6)7)29(16-21-11-10-12-22(15-21)32-8)25(30)17-33-24-14-18(2)13-19(3)20(24)4/h10-15,23H,9,16-17H2,1-8H3,(H,28,31).
What are the key properties of N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide?
N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide has a molecular weight of 454.61 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide is sourced from PubChem (CID 132613397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).