N-[3-(1-acetamidoethyl)phenyl]adamantane-1-carboxamide

C21H28N2O2 — CID 16762867

IUPACN-[3-(1-acetamidoethyl)phenyl]adamantane-1-carboxamide
SMILESCC(=O)NC(C)c1cccc(NC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C21H28N2O2/c1-13(22-14(2)24)18-4-3-5-19(9-18)23-20(25)21-10-15-6-16(11-21)8-17(7-15)12-21/h3-5,9,13,15-17H,6-8,10-12H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyMHSFIOXYGXYLQP-UHFFFAOYSA-N
MW340.47 g/mol
LogP4.04
Rot. Bonds4

About N-[3-(1-acetamidoethyl)phenyl]adamantane-1-carboxamide

N-[3-(1-acetamidoethyl)phenyl]adamantane-1-carboxamide (PubChem CID 16762867) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is N-[3-(1-acetamidoethyl)phenyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[3-(1-acetamidoethyl)phenyl]adamantane-1-carboxamide
PubChem CID16762867
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC NameN-[3-(1-acetamidoethyl)phenyl]adamantane-1-carboxamide
SMILESCC(=O)NC(C)c1cccc(NC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C21H28N2O2/c1-13(22-14(2)24)18-4-3-5-19(9-18)23-20(25)21-10-15-6-16(11-21)8-17(7-15)12-21/h3-5,9,13,15-17H,6-8,10-12H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyMHSFIOXYGXYLQP-UHFFFAOYSA-N
XLogP4.04
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[3-(1-phenylethylcarbamoyl)phenyl]adamantane-1-carboxamide
CID 54787602
N-[3-(propan-2-ylcarbamoyl)phenyl]adamantane-1-carboxamide
CID 35109336
N-(3-hydroxyphenyl)adamantane-1-carboxamide
CID 4623893
N-[1-(3-acetamidophenyl)ethyl]-2-aminopropanamide
CID 54880242
N-[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl]adamantane-1-carboxamide
CID 9038662
N-(3-cyanophenyl)adamantane-1-carboxamide
CID 7788359
N-[3-[1-[(2,2-dimethylcyclopropyl)methylamino]ethyl]phenyl]acetamide
CID 103902115
1-N-(3-acetamidophenyl)-1-N'-(1-phenylethyl)cyclopropane-1,1-dicarboxamide
CID 108975451
N-[1-(3-acetamidophenyl)ethyl]-1-(aminomethyl)cyclobutane-1-carboxamide
CID 115448197
N-[3-(1-adamantylmethyl)phenyl]adamantane-1-carboxamide
CID 171577019
N-(3-isocyanatophenyl)adamantane-1-carboxamide
CID 169353747
N-[1-(3-acetamidophenyl)ethyl]cyclohexanecarboxamide
CID 46580283

Frequently Asked Questions

What is the IUPAC name of N-[3-(1-acetamidoethyl)phenyl]adamantane-1-carboxamide?
The IUPAC name of N-[3-(1-acetamidoethyl)phenyl]adamantane-1-carboxamide (CID 16762867) is N-[3-(1-acetamidoethyl)phenyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[3-(1-acetamidoethyl)phenyl]adamantane-1-carboxamide?
The canonical SMILES for N-[3-(1-acetamidoethyl)phenyl]adamantane-1-carboxamide is CC(=O)NC(C)c1cccc(NC(=O)C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of N-[3-(1-acetamidoethyl)phenyl]adamantane-1-carboxamide?
The InChIKey is MHSFIOXYGXYLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-13(22-14(2)24)18-4-3-5-19(9-18)23-20(25)21-10-15-6-16(11-21)8-17(7-15)12-21/h3-5,9,13,15-17H,6-8,10-12H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of N-[3-(1-acetamidoethyl)phenyl]adamantane-1-carboxamide?
N-[3-(1-acetamidoethyl)phenyl]adamantane-1-carboxamide has a molecular weight of 340.47 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-acetamidoethyl)phenyl]adamantane-1-carboxamide is sourced from PubChem (CID 16762867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).