(2S)-N-butyl-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide

C26H35ClN2O3 — CID 100556136

IUPAC(2S)-N-butyl-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide
SMILESCCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H35ClN2O3/c1-6-7-15-28-25(31)19(2)29(17-20-9-8-10-22(27)16-20)24(30)18-32-23-13-11-21(12-14-23)26(3,4)5/h8-14,16,19H,6-7,15,17-18H2,1-5H3,(H,28,31)/t19-/m0/s1
InChIKeyDRKOLAMWYZTSRS-IBGZPJMESA-N
MW459.03 g/mol
LogP5.35
Rot. Bonds10

About (2S)-N-butyl-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide

(2S)-N-butyl-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide (PubChem CID 100556136) has the molecular formula C26H35ClN2O3 and a molecular weight of 459.03 g/mol. Its IUPAC name is (2S)-N-butyl-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-butyl-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide
PubChem CID100556136
Molecular FormulaC26H35ClN2O3
Molecular Weight459.03 g/mol
Exact Mass458.23
IUPAC Name(2S)-N-butyl-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide
SMILESCCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H35ClN2O3/c1-6-7-15-28-25(31)19(2)29(17-20-9-8-10-22(27)16-20)24(30)18-32-23-13-11-21(12-14-23)26(3,4)5/h8-14,16,19H,6-7,15,17-18H2,1-5H3,(H,28,31)/t19-/m0/s1
InChIKeyDRKOLAMWYZTSRS-IBGZPJMESA-N
XLogP5.35
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.03
LogP ≤ 55.35
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

(2R)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100717445
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-(2-phenoxyacetyl)amino]propanamide
CID 100550982
2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 133255992
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide
CID 133154263
2-[(3-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-butylpropanamide
CID 133151712
N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(3-chlorophenyl)methyl]butanamide
CID 133257908
(2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]propanamide
CID 100557590
N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132708532
(2R)-2-[(3-chlorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-methylpropanamide
CID 100617677
(2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100718707
2-[benzyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-butylpropanamide
CID 132706995
(2R)-2-[(3-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-butylpropanamide
CID 100565293

Frequently Asked Questions

What is the IUPAC name of (2S)-N-butyl-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide?
The IUPAC name of (2S)-N-butyl-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide (CID 100556136) is (2S)-N-butyl-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide.
What is the SMILES notation for (2S)-N-butyl-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide?
The canonical SMILES for (2S)-N-butyl-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide is CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C(C)(C)C)cc1.
What is the InChIKey of (2S)-N-butyl-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide?
The InChIKey is DRKOLAMWYZTSRS-IBGZPJMESA-N. The full InChI is InChI=1S/C26H35ClN2O3/c1-6-7-15-28-25(31)19(2)29(17-20-9-8-10-22(27)16-20)24(30)18-32-23-13-11-21(12-14-23)26(3,4)5/h8-14,16,19H,6-7,15,17-18H2,1-5H3,(H,28,31)/t19-/m0/s1.
What are the key properties of (2S)-N-butyl-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide?
(2S)-N-butyl-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide has a molecular weight of 459.03 g/mol, XLogP of 5.35, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-butyl-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide is sourced from PubChem (CID 100556136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).