N-[1-[2-(4-chlorophenyl)ethyl]pyrrolidin-3-yl]adamantane-1-carboxamide

C23H31ClN2O — CID 18411932

IUPACN-[1-[2-(4-chlorophenyl)ethyl]pyrrolidin-3-yl]adamantane-1-carboxamide
SMILESO=C(NC1CCN(CCc2ccc(Cl)cc2)C1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H31ClN2O/c24-20-3-1-16(2-4-20)5-7-26-8-6-21(15-26)25-22(27)23-12-17-9-18(13-23)11-19(10-17)14-23/h1-4,17-19,21H,5-15H2,(H,25,27)
InChIKeyBDIRBTIHOFXWTG-UHFFFAOYSA-N
MW386.97 g/mol
LogP4.29
Rot. Bonds5

About N-[1-[2-(4-chlorophenyl)ethyl]pyrrolidin-3-yl]adamantane-1-carboxamide

N-[1-[2-(4-chlorophenyl)ethyl]pyrrolidin-3-yl]adamantane-1-carboxamide (PubChem CID 18411932) has the molecular formula C23H31ClN2O and a molecular weight of 386.97 g/mol. Its IUPAC name is N-[1-[2-(4-chlorophenyl)ethyl]pyrrolidin-3-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(4-chlorophenyl)ethyl]pyrrolidin-3-yl]adamantane-1-carboxamide
PubChem CID18411932
Molecular FormulaC23H31ClN2O
Molecular Weight386.97 g/mol
Exact Mass386.21
IUPAC NameN-[1-[2-(4-chlorophenyl)ethyl]pyrrolidin-3-yl]adamantane-1-carboxamide
SMILESO=C(NC1CCN(CCc2ccc(Cl)cc2)C1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H31ClN2O/c24-20-3-1-16(2-4-20)5-7-26-8-6-21(15-26)25-22(27)23-12-17-9-18(13-23)11-19(10-17)14-23/h1-4,17-19,21H,5-15H2,(H,25,27)
InChIKeyBDIRBTIHOFXWTG-UHFFFAOYSA-N
XLogP4.29
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.97
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4-chlorophenyl)ethyl]pyrrolidin-3-yl]adamantane-1-carboxamide?
The IUPAC name of N-[1-[2-(4-chlorophenyl)ethyl]pyrrolidin-3-yl]adamantane-1-carboxamide (CID 18411932) is N-[1-[2-(4-chlorophenyl)ethyl]pyrrolidin-3-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[1-[2-(4-chlorophenyl)ethyl]pyrrolidin-3-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[1-[2-(4-chlorophenyl)ethyl]pyrrolidin-3-yl]adamantane-1-carboxamide is O=C(NC1CCN(CCc2ccc(Cl)cc2)C1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-[2-(4-chlorophenyl)ethyl]pyrrolidin-3-yl]adamantane-1-carboxamide?
The InChIKey is BDIRBTIHOFXWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN2O/c24-20-3-1-16(2-4-20)5-7-26-8-6-21(15-26)25-22(27)23-12-17-9-18(13-23)11-19(10-17)14-23/h1-4,17-19,21H,5-15H2,(H,25,27).
What are the key properties of N-[1-[2-(4-chlorophenyl)ethyl]pyrrolidin-3-yl]adamantane-1-carboxamide?
N-[1-[2-(4-chlorophenyl)ethyl]pyrrolidin-3-yl]adamantane-1-carboxamide has a molecular weight of 386.97 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(4-chlorophenyl)ethyl]pyrrolidin-3-yl]adamantane-1-carboxamide is sourced from PubChem (CID 18411932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).