N-[1,3-dihydroxy-1-(3-undec-1-ynylphenyl)propan-2-yl]acetamide

C22H33NO3 — CID 18373000

IUPACN-[1,3-dihydroxy-1-(3-undec-1-ynylphenyl)propan-2-yl]acetamide
SMILESCCCCCCCCCC#Cc1cccc(C(O)C(CO)NC(C)=O)c1
InChIInChI=1S/C22H33NO3/c1-3-4-5-6-7-8-9-10-11-13-19-14-12-15-20(16-19)22(26)21(17-24)23-18(2)25/h12,14-16,21-22,24,26H,3-10,17H2,1-2H3,(H,23,25)
InChIKeyRPVOMEIXGZJZGB-UHFFFAOYSA-N
MW359.51 g/mol
LogP3.71
Rot. Bonds11

About N-[1,3-dihydroxy-1-(3-undec-1-ynylphenyl)propan-2-yl]acetamide

N-[1,3-dihydroxy-1-(3-undec-1-ynylphenyl)propan-2-yl]acetamide (PubChem CID 18373000) has the molecular formula C22H33NO3 and a molecular weight of 359.51 g/mol. Its IUPAC name is N-[1,3-dihydroxy-1-(3-undec-1-ynylphenyl)propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1,3-dihydroxy-1-(3-undec-1-ynylphenyl)propan-2-yl]acetamide
PubChem CID18373000
Molecular FormulaC22H33NO3
Molecular Weight359.51 g/mol
Exact Mass359.25
IUPAC NameN-[1,3-dihydroxy-1-(3-undec-1-ynylphenyl)propan-2-yl]acetamide
SMILESCCCCCCCCCC#Cc1cccc(C(O)C(CO)NC(C)=O)c1
InChIInChI=1S/C22H33NO3/c1-3-4-5-6-7-8-9-10-11-13-19-14-12-15-20(16-19)22(26)21(17-24)23-18(2)25/h12,14-16,21-22,24,26H,3-10,17H2,1-2H3,(H,23,25)
InChIKeyRPVOMEIXGZJZGB-UHFFFAOYSA-N
XLogP3.71
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-1-(3-dodec-1-ynylphenyl)propane-1,3-diol
CID 57059061
N-[1,3-dihydroxy-1-(3-undecoxyphenyl)propan-2-yl]acetamide
CID 18373005
N-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropan-2-yl]acetamide
CID 18372931
[(2R)-2-amino-1-(3-dodec-1-ynylphenyl)-3-hydroxypropyl] acetate
CID 57074500
N-hydroxy-2-(3-oct-1-ynylphenyl)-2-phenylacetamide
CID 135320296
3-hept-1-ynyl-N-(1-hydroxypropan-2-yl)benzamide
CID 59260246
N-(1,3-dihydroxy-1-phenylpropan-2-yl)acetamide
CID 11735943
3-[(3-tridec-1-ynylphenyl)methyl]pentanedioic acid
CID 70447170
methyl 6-[3-(dihydroxymethyl)phenyl]hex-5-ynoate
CID 67426376
1-docos-1-ynyl-3-[1-(3-docos-1-ynylphenyl)-3-methylundecyl]benzene
CID 173180854
1-[1,3-dihydroxy-1-(5-undec-1-ynylthiophen-2-yl)propan-2-yl]-3-methylurea
CID 67741925
1-bromo-3-non-1-ynylbenzene
CID 155367802

Frequently Asked Questions

What is the IUPAC name of N-[1,3-dihydroxy-1-(3-undec-1-ynylphenyl)propan-2-yl]acetamide?
The IUPAC name of N-[1,3-dihydroxy-1-(3-undec-1-ynylphenyl)propan-2-yl]acetamide (CID 18373000) is N-[1,3-dihydroxy-1-(3-undec-1-ynylphenyl)propan-2-yl]acetamide.
What is the SMILES notation for N-[1,3-dihydroxy-1-(3-undec-1-ynylphenyl)propan-2-yl]acetamide?
The canonical SMILES for N-[1,3-dihydroxy-1-(3-undec-1-ynylphenyl)propan-2-yl]acetamide is CCCCCCCCCC#Cc1cccc(C(O)C(CO)NC(C)=O)c1.
What is the InChIKey of N-[1,3-dihydroxy-1-(3-undec-1-ynylphenyl)propan-2-yl]acetamide?
The InChIKey is RPVOMEIXGZJZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO3/c1-3-4-5-6-7-8-9-10-11-13-19-14-12-15-20(16-19)22(26)21(17-24)23-18(2)25/h12,14-16,21-22,24,26H,3-10,17H2,1-2H3,(H,23,25).
What are the key properties of N-[1,3-dihydroxy-1-(3-undec-1-ynylphenyl)propan-2-yl]acetamide?
N-[1,3-dihydroxy-1-(3-undec-1-ynylphenyl)propan-2-yl]acetamide has a molecular weight of 359.51 g/mol, XLogP of 3.71, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-dihydroxy-1-(3-undec-1-ynylphenyl)propan-2-yl]acetamide is sourced from PubChem (CID 18373000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).