N-(2-cyclopropyl-2-oxoethyl)-3-(4-methoxyphenyl)adamantane-1-carboxamide

C23H29NO3 — CID 127816461

IUPACN-(2-cyclopropyl-2-oxoethyl)-3-(4-methoxyphenyl)adamantane-1-carboxamide
SMILESCOc1ccc(C23CC4CC(CC(C(=O)NCC(=O)C5CC5)(C4)C2)C3)cc1
InChIInChI=1S/C23H29NO3/c1-27-19-6-4-18(5-7-19)22-9-15-8-16(10-22)12-23(11-15,14-22)21(26)24-13-20(25)17-2-3-17/h4-7,15-17H,2-3,8-14H2,1H3,(H,24,26)
InChIKeyYVDUXWXNYSDTHP-UHFFFAOYSA-N
MW367.49 g/mol
LogP3.63
Rot. Bonds6

About N-(2-cyclopropyl-2-oxoethyl)-3-(4-methoxyphenyl)adamantane-1-carboxamide

N-(2-cyclopropyl-2-oxoethyl)-3-(4-methoxyphenyl)adamantane-1-carboxamide (PubChem CID 127816461) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is N-(2-cyclopropyl-2-oxoethyl)-3-(4-methoxyphenyl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-(2-cyclopropyl-2-oxoethyl)-3-(4-methoxyphenyl)adamantane-1-carboxamide
PubChem CID127816461
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC NameN-(2-cyclopropyl-2-oxoethyl)-3-(4-methoxyphenyl)adamantane-1-carboxamide
SMILESCOc1ccc(C23CC4CC(CC(C(=O)NCC(=O)C5CC5)(C4)C2)C3)cc1
InChIInChI=1S/C23H29NO3/c1-27-19-6-4-18(5-7-19)22-9-15-8-16(10-22)12-23(11-15,14-22)21(26)24-13-20(25)17-2-3-17/h4-7,15-17H,2-3,8-14H2,1H3,(H,24,26)
InChIKeyYVDUXWXNYSDTHP-UHFFFAOYSA-N
XLogP3.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyclopropyl-2-oxoethyl)-3-(4-methoxyphenyl)adamantane-1-carboxamide?
The IUPAC name of N-(2-cyclopropyl-2-oxoethyl)-3-(4-methoxyphenyl)adamantane-1-carboxamide (CID 127816461) is N-(2-cyclopropyl-2-oxoethyl)-3-(4-methoxyphenyl)adamantane-1-carboxamide.
What is the SMILES notation for N-(2-cyclopropyl-2-oxoethyl)-3-(4-methoxyphenyl)adamantane-1-carboxamide?
The canonical SMILES for N-(2-cyclopropyl-2-oxoethyl)-3-(4-methoxyphenyl)adamantane-1-carboxamide is COc1ccc(C23CC4CC(CC(C(=O)NCC(=O)C5CC5)(C4)C2)C3)cc1.
What is the InChIKey of N-(2-cyclopropyl-2-oxoethyl)-3-(4-methoxyphenyl)adamantane-1-carboxamide?
The InChIKey is YVDUXWXNYSDTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3/c1-27-19-6-4-18(5-7-19)22-9-15-8-16(10-22)12-23(11-15,14-22)21(26)24-13-20(25)17-2-3-17/h4-7,15-17H,2-3,8-14H2,1H3,(H,24,26).
What are the key properties of N-(2-cyclopropyl-2-oxoethyl)-3-(4-methoxyphenyl)adamantane-1-carboxamide?
N-(2-cyclopropyl-2-oxoethyl)-3-(4-methoxyphenyl)adamantane-1-carboxamide has a molecular weight of 367.49 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopropyl-2-oxoethyl)-3-(4-methoxyphenyl)adamantane-1-carboxamide is sourced from PubChem (CID 127816461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).