N-[(2R,4R)-1,4-dihydroxy-4-phenylbutan-2-yl]dodecanamide

C22H37NO3 — CID 11046702

IUPACN-[(2R,4R)-1,4-dihydroxy-4-phenylbutan-2-yl]dodecanamide
SMILESCCCCCCCCCCCC(=O)N[C@@H](CO)C[C@@H](O)c1ccccc1
InChIInChI=1S/C22H37NO3/c1-2-3-4-5-6-7-8-9-13-16-22(26)23-20(18-24)17-21(25)19-14-11-10-12-15-19/h10-12,14-15,20-21,24-25H,2-9,13,16-18H2,1H3,(H,23,26)/t20-,21-/m1/s1
InChIKeyYCAKBKAOFSILDC-NHCUHLMSSA-N
MW363.54 g/mol
LogP4.51
Rot. Bonds15

About N-[(2R,4R)-1,4-dihydroxy-4-phenylbutan-2-yl]dodecanamide

N-[(2R,4R)-1,4-dihydroxy-4-phenylbutan-2-yl]dodecanamide (PubChem CID 11046702) has the molecular formula C22H37NO3 and a molecular weight of 363.54 g/mol. Its IUPAC name is N-[(2R,4R)-1,4-dihydroxy-4-phenylbutan-2-yl]dodecanamide.

Molecular Properties

Compound NameN-[(2R,4R)-1,4-dihydroxy-4-phenylbutan-2-yl]dodecanamide
PubChem CID11046702
Molecular FormulaC22H37NO3
Molecular Weight363.54 g/mol
Exact Mass363.28
IUPAC NameN-[(2R,4R)-1,4-dihydroxy-4-phenylbutan-2-yl]dodecanamide
SMILESCCCCCCCCCCCC(=O)N[C@@H](CO)C[C@@H](O)c1ccccc1
InChIInChI=1S/C22H37NO3/c1-2-3-4-5-6-7-8-9-13-16-22(26)23-20(18-24)17-21(25)19-14-11-10-12-15-19/h10-12,14-15,20-21,24-25H,2-9,13,16-18H2,1H3,(H,23,26)/t20-,21-/m1/s1
InChIKeyYCAKBKAOFSILDC-NHCUHLMSSA-N
XLogP4.51
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.54
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R)-1,4-dihydroxy-4-phenylbutan-2-yl]dodecanamide?
The IUPAC name of N-[(2R,4R)-1,4-dihydroxy-4-phenylbutan-2-yl]dodecanamide (CID 11046702) is N-[(2R,4R)-1,4-dihydroxy-4-phenylbutan-2-yl]dodecanamide.
What is the SMILES notation for N-[(2R,4R)-1,4-dihydroxy-4-phenylbutan-2-yl]dodecanamide?
The canonical SMILES for N-[(2R,4R)-1,4-dihydroxy-4-phenylbutan-2-yl]dodecanamide is CCCCCCCCCCCC(=O)N[C@@H](CO)C[C@@H](O)c1ccccc1.
What is the InChIKey of N-[(2R,4R)-1,4-dihydroxy-4-phenylbutan-2-yl]dodecanamide?
The InChIKey is YCAKBKAOFSILDC-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H37NO3/c1-2-3-4-5-6-7-8-9-13-16-22(26)23-20(18-24)17-21(25)19-14-11-10-12-15-19/h10-12,14-15,20-21,24-25H,2-9,13,16-18H2,1H3,(H,23,26)/t20-,21-/m1/s1.
What are the key properties of N-[(2R,4R)-1,4-dihydroxy-4-phenylbutan-2-yl]dodecanamide?
N-[(2R,4R)-1,4-dihydroxy-4-phenylbutan-2-yl]dodecanamide has a molecular weight of 363.54 g/mol, XLogP of 4.51, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4R)-1,4-dihydroxy-4-phenylbutan-2-yl]dodecanamide is sourced from PubChem (CID 11046702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).