4-(1-adamantyl)-2-hydroxy-N-[2-(4-phenylmethoxyphenyl)ethyl]butanamide

C29H37NO3 — CID 25109344

IUPAC4-(1-adamantyl)-2-hydroxy-N-[2-(4-phenylmethoxyphenyl)ethyl]butanamide
SMILESO=C(NCCc1ccc(OCc2ccccc2)cc1)C(O)CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H37NO3/c31-27(10-12-29-17-23-14-24(18-29)16-25(15-23)19-29)28(32)30-13-11-21-6-8-26(9-7-21)33-20-22-4-2-1-3-5-22/h1-9,23-25,27,31H,10-20H2,(H,30,32)
InChIKeyVJIVWPKGAIMUEM-UHFFFAOYSA-N
MW447.62 g/mol
LogP5.28
Rot. Bonds10

About 4-(1-adamantyl)-2-hydroxy-N-[2-(4-phenylmethoxyphenyl)ethyl]butanamide

4-(1-adamantyl)-2-hydroxy-N-[2-(4-phenylmethoxyphenyl)ethyl]butanamide (PubChem CID 25109344) has the molecular formula C29H37NO3 and a molecular weight of 447.62 g/mol. Its IUPAC name is 4-(1-adamantyl)-2-hydroxy-N-[2-(4-phenylmethoxyphenyl)ethyl]butanamide.

Molecular Properties

Compound Name4-(1-adamantyl)-2-hydroxy-N-[2-(4-phenylmethoxyphenyl)ethyl]butanamide
PubChem CID25109344
Molecular FormulaC29H37NO3
Molecular Weight447.62 g/mol
Exact Mass447.28
IUPAC Name4-(1-adamantyl)-2-hydroxy-N-[2-(4-phenylmethoxyphenyl)ethyl]butanamide
SMILESO=C(NCCc1ccc(OCc2ccccc2)cc1)C(O)CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H37NO3/c31-27(10-12-29-17-23-14-24(18-29)16-25(15-23)19-29)28(32)30-13-11-21-6-8-26(9-7-21)33-20-22-4-2-1-3-5-22/h1-9,23-25,27,31H,10-20H2,(H,30,32)
InChIKeyVJIVWPKGAIMUEM-UHFFFAOYSA-N
XLogP5.28
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.62
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-{(2s,3r)-3-Amino-4-[4-(Benzyloxy)phenyl]-2-Hydroxybutanoyl}-L-Leucine
CID 50919282
N-[4-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenoxy]butyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 145965217
N-[4-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenoxy]butyl]cyclohexanecarboxamide
CID 145978643
(1R,2S,4R)-N-[4-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenoxy]butyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 149822983
O-benzyl-N-(carboxycarbonyl)-D-tyrosine
CID 44820611
(2S)-2-[[(2S,3R)-3-azaniumyl-2-hydroxy-4-(4-phenylmethoxyphenyl)butanoyl]amino]-4-methylpentanoate
CID 72200381
(1R,2R,4R)-N-[4-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenoxy]butyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 145966005
N-(1-adamantylmethyl)-3-(4-methoxyphenyl)propanamide
CID 3892355
3-(Adamantanylcarbonylamino)-3-(4-propoxyphenyl)propanoic acid
CID 4329131
1-(2-Adamantan-1-yl-ethyl)-3-[2-(4-benzyloxy-phenyl)-ethyl]-urea
CID 25014862
3-Adamantan-1-yl-N-[2-(4-benzyloxy-phenyl)-ethyl]-2-hydroxy-propionamide
CID 44590227
4-Adamantan-1-yl-N-[2-(4-benzyloxy-phenyl)-ethyl]-2-oxo-butyramide
CID 44590339

Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)-2-hydroxy-N-[2-(4-phenylmethoxyphenyl)ethyl]butanamide?
The IUPAC name of 4-(1-adamantyl)-2-hydroxy-N-[2-(4-phenylmethoxyphenyl)ethyl]butanamide (CID 25109344) is 4-(1-adamantyl)-2-hydroxy-N-[2-(4-phenylmethoxyphenyl)ethyl]butanamide.
What is the SMILES notation for 4-(1-adamantyl)-2-hydroxy-N-[2-(4-phenylmethoxyphenyl)ethyl]butanamide?
The canonical SMILES for 4-(1-adamantyl)-2-hydroxy-N-[2-(4-phenylmethoxyphenyl)ethyl]butanamide is O=C(NCCc1ccc(OCc2ccccc2)cc1)C(O)CCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-(1-adamantyl)-2-hydroxy-N-[2-(4-phenylmethoxyphenyl)ethyl]butanamide?
The InChIKey is VJIVWPKGAIMUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37NO3/c31-27(10-12-29-17-23-14-24(18-29)16-25(15-23)19-29)28(32)30-13-11-21-6-8-26(9-7-21)33-20-22-4-2-1-3-5-22/h1-9,23-25,27,31H,10-20H2,(H,30,32).
What are the key properties of 4-(1-adamantyl)-2-hydroxy-N-[2-(4-phenylmethoxyphenyl)ethyl]butanamide?
4-(1-adamantyl)-2-hydroxy-N-[2-(4-phenylmethoxyphenyl)ethyl]butanamide has a molecular weight of 447.62 g/mol, XLogP of 5.28, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyl)-2-hydroxy-N-[2-(4-phenylmethoxyphenyl)ethyl]butanamide is sourced from PubChem (CID 25109344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).