N-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide

C27H38N2O4 — CID 132718138

IUPACN-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1cccc(OC)c1)C(=O)COc1ccccc1C(C)(C)C
InChIInChI=1S/C27H38N2O4/c1-7-8-16-28-26(31)20(2)29(18-21-12-11-13-22(17-21)32-6)25(30)19-33-24-15-10-9-14-23(24)27(3,4)5/h9-15,17,20H,7-8,16,18-19H2,1-6H3,(H,28,31)
InChIKeyWOULMPILASGKBN-UHFFFAOYSA-N
MW454.61 g/mol
LogP4.71
Rot. Bonds11

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

N-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide (PubChem CID 132718138) has the molecular formula C27H38N2O4 and a molecular weight of 454.61 g/mol. Its IUPAC name is N-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide.

Molecular Properties

Compound NameN-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
PubChem CID132718138
Molecular FormulaC27H38N2O4
Molecular Weight454.61 g/mol
Exact Mass454.28
IUPAC NameN-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1cccc(OC)c1)C(=O)COc1ccccc1C(C)(C)C
InChIInChI=1S/C27H38N2O4/c1-7-8-16-28-26(31)20(2)29(18-21-12-11-13-22(17-21)32-6)25(30)19-33-24-15-10-9-14-23(24)27(3,4)5/h9-15,17,20H,7-8,16,18-19H2,1-6H3,(H,28,31)
InChIKeyWOULMPILASGKBN-UHFFFAOYSA-N
XLogP4.71
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 100713001
2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide
CID 132664101
2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133201205
N-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132713693
(2R)-2-[(4-bromophenyl)methyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-butylpropanamide
CID 100578702
2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-ethylpropanamide
CID 132667931
(2S)-2-[(3-methoxyphenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-N-propylpropanamide
CID 100521307
2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132610806
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-methoxyphenyl)methyl]amino]-N-butylpropanamide
CID 132732897
N-ethyl-2-[(3-methoxyphenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]propanamide
CID 132664171
(2R)-2-[[2-(2-fluorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100715577
N-butyl-2-[(3-methoxyphenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]butanamide
CID 132718151

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?
The IUPAC name of N-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide (CID 132718138) is N-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide.
What is the SMILES notation for N-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?
The canonical SMILES for N-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide is CCCCNC(=O)C(C)N(Cc1cccc(OC)c1)C(=O)COc1ccccc1C(C)(C)C.
What is the InChIKey of N-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?
The InChIKey is WOULMPILASGKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O4/c1-7-8-16-28-26(31)20(2)29(18-21-12-11-13-22(17-21)32-6)25(30)19-33-24-15-10-9-14-23(24)27(3,4)5/h9-15,17,20H,7-8,16,18-19H2,1-6H3,(H,28,31).
What are the key properties of N-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?
N-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide has a molecular weight of 454.61 g/mol, XLogP of 4.71, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide is sourced from PubChem (CID 132718138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).