2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2-chlorophenyl)methyl]amino]-N-butylbutanamide

C27H30BrClN2O3 — CID 132737423

IUPAC2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2-chlorophenyl)methyl]amino]-N-butylbutanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccccc1Cl)C(=O)COc1ccc2ccccc2c1Br
InChIInChI=1S/C27H30BrClN2O3/c1-3-5-16-30-27(33)23(4-2)31(17-20-11-7-9-13-22(20)29)25(32)18-34-24-15-14-19-10-6-8-12-21(19)26(24)28/h6-15,23H,3-5,16-18H2,1-2H3,(H,30,33)
InChIKeyFPKMODLKZCGWQP-UHFFFAOYSA-N
MW545.91 g/mol
LogP6.36
Rot. Bonds11

About 2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2-chlorophenyl)methyl]amino]-N-butylbutanamide

2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2-chlorophenyl)methyl]amino]-N-butylbutanamide (PubChem CID 132737423) has the molecular formula C27H30BrClN2O3 and a molecular weight of 545.91 g/mol. Its IUPAC name is 2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2-chlorophenyl)methyl]amino]-N-butylbutanamide.

Molecular Properties

Compound Name2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2-chlorophenyl)methyl]amino]-N-butylbutanamide
PubChem CID132737423
Molecular FormulaC27H30BrClN2O3
Molecular Weight545.91 g/mol
Exact Mass544.11
IUPAC Name2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2-chlorophenyl)methyl]amino]-N-butylbutanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccccc1Cl)C(=O)COc1ccc2ccccc2c1Br
InChIInChI=1S/C27H30BrClN2O3/c1-3-5-16-30-27(33)23(4-2)31(17-20-11-7-9-13-22(20)29)25(32)18-34-24-15-14-19-10-6-8-12-21(19)26(24)28/h6-15,23H,3-5,16-18H2,1-2H3,(H,30,33)
InChIKeyFPKMODLKZCGWQP-UHFFFAOYSA-N
XLogP6.36
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.91
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2-chlorophenyl)methyl]amino]-N-butylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-butyl-3-phenylpropanamide
CID 133152636
N-butyl-2-[(2-chlorophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]butanamide
CID 132715453
2-[benzyl-[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]-N-ethylbutanamide
CID 132677459
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133231989
N-butyl-2-[(2-chlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]butanamide
CID 132715452
(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-methylbutanamide
CID 132943226
N-butyl-2-[(2-chlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]butanamide
CID 132711777
(2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100514676
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132634196
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide
CID 133154192

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2-chlorophenyl)methyl]amino]-N-butylbutanamide?
The IUPAC name of 2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2-chlorophenyl)methyl]amino]-N-butylbutanamide (CID 132737423) is 2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2-chlorophenyl)methyl]amino]-N-butylbutanamide.
What is the SMILES notation for 2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2-chlorophenyl)methyl]amino]-N-butylbutanamide?
The canonical SMILES for 2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2-chlorophenyl)methyl]amino]-N-butylbutanamide is CCCCNC(=O)C(CC)N(Cc1ccccc1Cl)C(=O)COc1ccc2ccccc2c1Br.
What is the InChIKey of 2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2-chlorophenyl)methyl]amino]-N-butylbutanamide?
The InChIKey is FPKMODLKZCGWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrClN2O3/c1-3-5-16-30-27(33)23(4-2)31(17-20-11-7-9-13-22(20)29)25(32)18-34-24-15-14-19-10-6-8-12-21(19)26(24)28/h6-15,23H,3-5,16-18H2,1-2H3,(H,30,33).
What are the key properties of 2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2-chlorophenyl)methyl]amino]-N-butylbutanamide?
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2-chlorophenyl)methyl]amino]-N-butylbutanamide has a molecular weight of 545.91 g/mol, XLogP of 6.36, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2-chlorophenyl)methyl]amino]-N-butylbutanamide is sourced from PubChem (CID 132737423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).