2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylbutanamide

C28H33BrN2O4 — CID 132625363

IUPAC2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylbutanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)COc1ccc2ccccc2c1Br
InChIInChI=1S/C28H33BrN2O4/c1-6-23(27(33)30-28(2,3)4)31(17-19-10-9-12-21(16-19)34-5)25(32)18-35-24-15-14-20-11-7-8-13-22(20)26(24)29/h7-16,23H,6,17-18H2,1-5H3,(H,30,33)
InChIKeyPAEACGCBLVEKDD-UHFFFAOYSA-N
MW541.49 g/mol
LogP5.71
Rot. Bonds9

About 2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylbutanamide

2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylbutanamide (PubChem CID 132625363) has the molecular formula C28H33BrN2O4 and a molecular weight of 541.49 g/mol. Its IUPAC name is 2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylbutanamide.

Molecular Properties

Compound Name2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylbutanamide
PubChem CID132625363
Molecular FormulaC28H33BrN2O4
Molecular Weight541.49 g/mol
Exact Mass540.16
IUPAC Name2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylbutanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)COc1ccc2ccccc2c1Br
InChIInChI=1S/C28H33BrN2O4/c1-6-23(27(33)30-28(2,3)4)31(17-19-10-9-12-21(16-19)34-5)25(32)18-35-24-15-14-20-11-7-8-13-22(20)26(24)29/h7-16,23H,6,17-18H2,1-5H3,(H,30,33)
InChIKeyPAEACGCBLVEKDD-UHFFFAOYSA-N
XLogP5.71
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.49
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-methoxyphenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132736323
(2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100606258
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-methoxyphenyl)methyl]amino]-N-butylpropanamide
CID 132732897
N-ethyl-2-[(3-methoxyphenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]butanamide
CID 132670146
N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide
CID 132613397
N-tert-butyl-2-[(3-methoxyphenyl)methyl-propanoylamino]butanamide
CID 132760854
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133196896
2-[benzyl-[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]-N-ethylbutanamide
CID 132677459
2-[benzyl-[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]-N-methylbutanamide
CID 132943226
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132629738
(2S)-2-[benzyl-[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]-N-propan-2-ylbutanamide
CID 100732269
N-tert-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132614198

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylbutanamide?
The IUPAC name of 2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylbutanamide (CID 132625363) is 2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylbutanamide.
What is the SMILES notation for 2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylbutanamide?
The canonical SMILES for 2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylbutanamide is CCC(C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)COc1ccc2ccccc2c1Br.
What is the InChIKey of 2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylbutanamide?
The InChIKey is PAEACGCBLVEKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33BrN2O4/c1-6-23(27(33)30-28(2,3)4)31(17-19-10-9-12-21(16-19)34-5)25(32)18-35-24-15-14-20-11-7-8-13-22(20)26(24)29/h7-16,23H,6,17-18H2,1-5H3,(H,30,33).
What are the key properties of 2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylbutanamide?
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylbutanamide has a molecular weight of 541.49 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylbutanamide is sourced from PubChem (CID 132625363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).