N-tert-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide

C25H33ClN2O4 — CID 132614198

IUPACN-tert-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Cl)c(C)c1
InChIInChI=1S/C25H33ClN2O4/c1-7-22(24(30)27-25(3,4)5)28(15-18-9-8-10-19(14-18)31-6)23(29)16-32-20-11-12-21(26)17(2)13-20/h8-14,22H,7,15-16H2,1-6H3,(H,27,30)
InChIKeyQEFMVKJQEHLPFD-UHFFFAOYSA-N
MW461.00 g/mol
LogP4.76
Rot. Bonds9

About N-tert-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide

N-tert-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide (PubChem CID 132614198) has the molecular formula C25H33ClN2O4 and a molecular weight of 461.00 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
PubChem CID132614198
Molecular FormulaC25H33ClN2O4
Molecular Weight461.00 g/mol
Exact Mass460.21
IUPAC NameN-tert-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Cl)c(C)c1
InChIInChI=1S/C25H33ClN2O4/c1-7-22(24(30)27-25(3,4)5)28(15-18-9-8-10-19(14-18)31-6)23(29)16-32-20-11-12-21(26)17(2)13-20/h8-14,22H,7,15-16H2,1-6H3,(H,27,30)
InChIKeyQEFMVKJQEHLPFD-UHFFFAOYSA-N
XLogP4.76
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.00
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133198104
N-tert-butyl-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132611792
N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide
CID 132613397
2-[[2-(3,4-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide
CID 132660808
2-[benzyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-tert-butylbutanamide
CID 132706968
N-tert-butyl-2-[(3-methoxyphenyl)methyl-propanoylamino]butanamide
CID 132760854
(2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100622513
N-tert-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133262812
N-cyclopentyl-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132613147
(2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100609472
N-tert-butyl-2-[[2-(2,5-dimethylphenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132610261
2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133198120

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide?
The IUPAC name of N-tert-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide (CID 132614198) is N-tert-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide.
What is the SMILES notation for N-tert-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide?
The canonical SMILES for N-tert-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide is CCC(C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Cl)c(C)c1.
What is the InChIKey of N-tert-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide?
The InChIKey is QEFMVKJQEHLPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN2O4/c1-7-22(24(30)27-25(3,4)5)28(15-18-9-8-10-19(14-18)31-6)23(29)16-32-20-11-12-21(26)17(2)13-20/h8-14,22H,7,15-16H2,1-6H3,(H,27,30).
What are the key properties of N-tert-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide?
N-tert-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide has a molecular weight of 461.00 g/mol, XLogP of 4.76, 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-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide is sourced from PubChem (CID 132614198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).