2-[benzyl-[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]-N-butyl-3-phenylpropanamide

C32H33BrN2O3 — CID 133152636

IUPAC2-[benzyl-[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc2ccccc2c1Br
InChIInChI=1S/C32H33BrN2O3/c1-2-3-20-34-32(37)28(21-24-12-6-4-7-13-24)35(22-25-14-8-5-9-15-25)30(36)23-38-29-19-18-26-16-10-11-17-27(26)31(29)33/h4-19,28H,2-3,20-23H2,1H3,(H,34,37)
InChIKeyLGGFAFSRKNKFLO-UHFFFAOYSA-N
MW573.53 g/mol
LogP6.54
Rot. Bonds12

About 2-[benzyl-[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]-N-butyl-3-phenylpropanamide

2-[benzyl-[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 133152636) has the molecular formula C32H33BrN2O3 and a molecular weight of 573.53 g/mol. Its IUPAC name is 2-[benzyl-[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]-N-butyl-3-phenylpropanamide
PubChem CID133152636
Molecular FormulaC32H33BrN2O3
Molecular Weight573.53 g/mol
Exact Mass572.17
IUPAC Name2-[benzyl-[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc2ccccc2c1Br
InChIInChI=1S/C32H33BrN2O3/c1-2-3-20-34-32(37)28(21-24-12-6-4-7-13-24)35(22-25-14-8-5-9-15-25)30(36)23-38-29-19-18-26-16-10-11-17-27(26)31(29)33/h4-19,28H,2-3,20-23H2,1H3,(H,34,37)
InChIKeyLGGFAFSRKNKFLO-UHFFFAOYSA-N
XLogP6.54
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.53
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133231989
(2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100626835
2-[benzyl-[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133212152
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-fluorophenyl)methyl]amino]-N-butylbutanamide
CID 132733416
2-[benzyl-[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]-N-ethylbutanamide
CID 132677459
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132626111
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133196896
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133192241
2-[benzyl-[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]-N-methylbutanamide
CID 132943226
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2-chlorophenyl)methyl]amino]-N-butylbutanamide
CID 132737423
(2S)-2-[benzyl-[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]-N-propan-2-ylbutanamide
CID 100732269
(2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100671942

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]-N-butyl-3-phenylpropanamide?
The IUPAC name of 2-[benzyl-[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]-N-butyl-3-phenylpropanamide (CID 133152636) is 2-[benzyl-[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]-N-butyl-3-phenylpropanamide.
What is the SMILES notation for 2-[benzyl-[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]-N-butyl-3-phenylpropanamide?
The canonical SMILES for 2-[benzyl-[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc2ccccc2c1Br.
What is the InChIKey of 2-[benzyl-[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]-N-butyl-3-phenylpropanamide?
The InChIKey is LGGFAFSRKNKFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33BrN2O3/c1-2-3-20-34-32(37)28(21-24-12-6-4-7-13-24)35(22-25-14-8-5-9-15-25)30(36)23-38-29-19-18-26-16-10-11-17-27(26)31(29)33/h4-19,28H,2-3,20-23H2,1H3,(H,34,37).
What are the key properties of 2-[benzyl-[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]-N-butyl-3-phenylpropanamide?
2-[benzyl-[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 573.53 g/mol, XLogP of 6.54, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 133152636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).