4-(4-tert-butylphenoxy)-N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]butanamide

C31H33NO3 — CID 19173596

IUPAC4-(4-tert-butylphenoxy)-N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]butanamide
SMILESCC(C)(C)c1ccc(OCCCC(=O)NC(c2ccccc2)c2c(O)ccc3ccccc23)cc1
InChIInChI=1S/C31H33NO3/c1-31(2,3)24-16-18-25(19-17-24)35-21-9-14-28(34)32-30(23-11-5-4-6-12-23)29-26-13-8-7-10-22(26)15-20-27(29)33/h4-8,10-13,15-20,30,33H,9,14,21H2,1-3H3,(H,32,34)
InChIKeyIZYQQIUBYTYYEJ-UHFFFAOYSA-N
MW467.61 g/mol
LogP6.91
Rot. Bonds8

About 4-(4-tert-butylphenoxy)-N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]butanamide

4-(4-tert-butylphenoxy)-N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]butanamide (PubChem CID 19173596) has the molecular formula C31H33NO3 and a molecular weight of 467.61 g/mol. Its IUPAC name is 4-(4-tert-butylphenoxy)-N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]butanamide.

Molecular Properties

Compound Name4-(4-tert-butylphenoxy)-N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]butanamide
PubChem CID19173596
Molecular FormulaC31H33NO3
Molecular Weight467.61 g/mol
Exact Mass467.25
IUPAC Name4-(4-tert-butylphenoxy)-N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]butanamide
SMILESCC(C)(C)c1ccc(OCCCC(=O)NC(c2ccccc2)c2c(O)ccc3ccccc23)cc1
InChIInChI=1S/C31H33NO3/c1-31(2,3)24-16-18-25(19-17-24)35-21-9-14-28(34)32-30(23-11-5-4-6-12-23)29-26-13-8-7-10-22(26)15-20-27(29)33/h4-8,10-13,15-20,30,33H,9,14,21H2,1-3H3,(H,32,34)
InChIKeyIZYQQIUBYTYYEJ-UHFFFAOYSA-N
XLogP6.91
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]-2-naphthalen-2-yloxyacetamide
CID 19165242
4-(4-methoxyphenoxy)-N-[(R)-(4-methylphenyl)-phenylmethyl]butanamide
CID 30390615
N-[(4-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]butanamide
CID 2876947
2,2,2-trifluoro-N-[(S)-(2-hydroxynaphthalen-1-yl)-phenylmethyl]acetamide
CID 721381
1-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]-3-[(4-methoxyphenyl)methyl]urea
CID 42954212
N-[(2-hydroxynaphthalen-1-yl)-(4-methoxyphenyl)methyl]prop-2-enamide
CID 102482362
N-[(2-hydroxynaphthalen-1-yl)-(4-nitrophenyl)methyl]-2-phenoxyacetamide
CID 2897625
N-[(2-hydroxynaphthalen-1-yl)-(2-methoxyphenyl)methyl]pentanamide
CID 3129256
N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]-4-iodobenzamide
CID 19166399
N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]-2-methoxybenzamide
CID 2787112
N-[(S)-(4-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-4-methoxybenzamide
CID 2278763
N-[3-[[(2-hydroxynaphthalen-1-yl)-phenylmethyl]amino]-3-oxopropyl]cyclohexanecarboxamide
CID 86880225

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenoxy)-N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]butanamide?
The IUPAC name of 4-(4-tert-butylphenoxy)-N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]butanamide (CID 19173596) is 4-(4-tert-butylphenoxy)-N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]butanamide.
What is the SMILES notation for 4-(4-tert-butylphenoxy)-N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]butanamide?
The canonical SMILES for 4-(4-tert-butylphenoxy)-N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]butanamide is CC(C)(C)c1ccc(OCCCC(=O)NC(c2ccccc2)c2c(O)ccc3ccccc23)cc1.
What is the InChIKey of 4-(4-tert-butylphenoxy)-N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]butanamide?
The InChIKey is IZYQQIUBYTYYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO3/c1-31(2,3)24-16-18-25(19-17-24)35-21-9-14-28(34)32-30(23-11-5-4-6-12-23)29-26-13-8-7-10-22(26)15-20-27(29)33/h4-8,10-13,15-20,30,33H,9,14,21H2,1-3H3,(H,32,34).
What are the key properties of 4-(4-tert-butylphenoxy)-N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]butanamide?
4-(4-tert-butylphenoxy)-N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]butanamide has a molecular weight of 467.61 g/mol, XLogP of 6.91, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenoxy)-N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]butanamide is sourced from PubChem (CID 19173596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).