4-(4-tert-butylphenoxy)-N-[3-(2-methylimidazol-1-yl)propyl]butanamide

C21H31N3O2 — CID 55957830

IUPAC4-(4-tert-butylphenoxy)-N-[3-(2-methylimidazol-1-yl)propyl]butanamide
SMILESCc1nccn1CCCNC(=O)CCCOc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H31N3O2/c1-17-22-13-15-24(17)14-6-12-23-20(25)7-5-16-26-19-10-8-18(9-11-19)21(2,3)4/h8-11,13,15H,5-7,12,14,16H2,1-4H3,(H,23,25)
InChIKeyIROQRUCBTLGJTR-UHFFFAOYSA-N
MW357.50 g/mol
LogP3.85
Rot. Bonds9

About 4-(4-tert-butylphenoxy)-N-[3-(2-methylimidazol-1-yl)propyl]butanamide

4-(4-tert-butylphenoxy)-N-[3-(2-methylimidazol-1-yl)propyl]butanamide (PubChem CID 55957830) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 4-(4-tert-butylphenoxy)-N-[3-(2-methylimidazol-1-yl)propyl]butanamide.

Molecular Properties

Compound Name4-(4-tert-butylphenoxy)-N-[3-(2-methylimidazol-1-yl)propyl]butanamide
PubChem CID55957830
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name4-(4-tert-butylphenoxy)-N-[3-(2-methylimidazol-1-yl)propyl]butanamide
SMILESCc1nccn1CCCNC(=O)CCCOc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H31N3O2/c1-17-22-13-15-24(17)14-6-12-23-20(25)7-5-16-26-19-10-8-18(9-11-19)21(2,3)4/h8-11,13,15H,5-7,12,14,16H2,1-4H3,(H,23,25)
InChIKeyIROQRUCBTLGJTR-UHFFFAOYSA-N
XLogP3.85
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 53.85
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

4-(4-tert-butylphenoxy)-N-pentylbutanamide
CID 19173675
methyl 3-[4-(4-tert-butylphenoxy)butanoylamino]propanoate
CID 78773025
N-[2-[4-(4-tert-butylphenoxy)butanoylamino]ethyl]cyclopropanecarboxamide
CID 51153172
4-(4-tert-butylphenoxy)-N-(2-pyridin-2-ylethyl)butanamide
CID 78784602
N-(3-imidazol-1-ylpropyl)-4-(4-methylphenoxy)butanamide
CID 21367237
N-(2-amino-2-methylpropyl)-4-(4-tert-butylphenoxy)butanamide
CID 119626635
N-[2-[4-(4-tert-butylphenoxy)butanoylamino]ethyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 108572968
N-[2-[4-(4-tert-butylphenoxy)butanoylamino]ethyl]pyrazine-2-carboxamide
CID 108541737
tert-butyl N-[2-methyl-4-[3-(2-methylimidazol-1-yl)propylamino]-4-oxobutan-2-yl]carbamate
CID 56794243
4-(4-methoxyphenoxy)-N-(3-pyrazol-1-ylpropyl)butanamide
CID 37394128
1-[2-(4-methoxyphenyl)ethyl]-3-[3-(2-methylimidazol-1-yl)propyl]urea
CID 60546601
N-(3-hydroxy-3-phenylpropyl)-4-(2-methylimidazol-1-yl)butanamide
CID 111471950

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenoxy)-N-[3-(2-methylimidazol-1-yl)propyl]butanamide?
The IUPAC name of 4-(4-tert-butylphenoxy)-N-[3-(2-methylimidazol-1-yl)propyl]butanamide (CID 55957830) is 4-(4-tert-butylphenoxy)-N-[3-(2-methylimidazol-1-yl)propyl]butanamide.
What is the SMILES notation for 4-(4-tert-butylphenoxy)-N-[3-(2-methylimidazol-1-yl)propyl]butanamide?
The canonical SMILES for 4-(4-tert-butylphenoxy)-N-[3-(2-methylimidazol-1-yl)propyl]butanamide is Cc1nccn1CCCNC(=O)CCCOc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-(4-tert-butylphenoxy)-N-[3-(2-methylimidazol-1-yl)propyl]butanamide?
The InChIKey is IROQRUCBTLGJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-17-22-13-15-24(17)14-6-12-23-20(25)7-5-16-26-19-10-8-18(9-11-19)21(2,3)4/h8-11,13,15H,5-7,12,14,16H2,1-4H3,(H,23,25).
What are the key properties of 4-(4-tert-butylphenoxy)-N-[3-(2-methylimidazol-1-yl)propyl]butanamide?
4-(4-tert-butylphenoxy)-N-[3-(2-methylimidazol-1-yl)propyl]butanamide has a molecular weight of 357.50 g/mol, XLogP of 3.85, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenoxy)-N-[3-(2-methylimidazol-1-yl)propyl]butanamide is sourced from PubChem (CID 55957830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).