3-chloro-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]adamantane-1-carboxamide

C22H27ClN2O2 — CID 45351898

IUPAC3-chloro-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]adamantane-1-carboxamide
SMILESO=C1CCCN1c1ccc(CNC(=O)C23CC4CC(CC(Cl)(C4)C2)C3)cc1
InChIInChI=1S/C22H27ClN2O2/c23-22-11-16-8-17(12-22)10-21(9-16,14-22)20(27)24-13-15-3-5-18(6-4-15)25-7-1-2-19(25)26/h3-6,16-17H,1-2,7-14H2,(H,24,27)
InChIKeyVHPVMTSYCRQRMD-UHFFFAOYSA-N
MW386.92 g/mol
LogP4.01
Rot. Bonds4

About 3-chloro-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]adamantane-1-carboxamide

3-chloro-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]adamantane-1-carboxamide (PubChem CID 45351898) has the molecular formula C22H27ClN2O2 and a molecular weight of 386.92 g/mol. Its IUPAC name is 3-chloro-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]adamantane-1-carboxamide
PubChem CID45351898
Molecular FormulaC22H27ClN2O2
Molecular Weight386.92 g/mol
Exact Mass386.18
IUPAC Name3-chloro-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]adamantane-1-carboxamide
SMILESO=C1CCCN1c1ccc(CNC(=O)C23CC4CC(CC(Cl)(C4)C2)C3)cc1
InChIInChI=1S/C22H27ClN2O2/c23-22-11-16-8-17(12-22)10-21(9-16,14-22)20(27)24-13-15-3-5-18(6-4-15)25-7-1-2-19(25)26/h3-6,16-17H,1-2,7-14H2,(H,24,27)
InChIKeyVHPVMTSYCRQRMD-UHFFFAOYSA-N
XLogP4.01
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.92
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]adamantane-1-carboxamide?
The IUPAC name of 3-chloro-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]adamantane-1-carboxamide (CID 45351898) is 3-chloro-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]adamantane-1-carboxamide.
What is the SMILES notation for 3-chloro-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]adamantane-1-carboxamide?
The canonical SMILES for 3-chloro-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]adamantane-1-carboxamide is O=C1CCCN1c1ccc(CNC(=O)C23CC4CC(CC(Cl)(C4)C2)C3)cc1.
What is the InChIKey of 3-chloro-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]adamantane-1-carboxamide?
The InChIKey is VHPVMTSYCRQRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O2/c23-22-11-16-8-17(12-22)10-21(9-16,14-22)20(27)24-13-15-3-5-18(6-4-15)25-7-1-2-19(25)26/h3-6,16-17H,1-2,7-14H2,(H,24,27).
What are the key properties of 3-chloro-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]adamantane-1-carboxamide?
3-chloro-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]adamantane-1-carboxamide has a molecular weight of 386.92 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]adamantane-1-carboxamide is sourced from PubChem (CID 45351898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).