1-[3-(1-aminoethyl)-4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-1-yl]-2-propylhexan-1-one

C24H40N2O — CID 91406990

IUPAC1-[3-(1-aminoethyl)-4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-1-yl]-2-propylhexan-1-one
SMILESCCCCC(CCC)C(=O)N1CC(C2=CC=CC(C)(C)C=C2)C(C(C)N)C1
InChIInChI=1S/C24H40N2O/c1-6-8-11-20(10-7-2)23(27)26-16-21(18(3)25)22(17-26)19-12-9-14-24(4,5)15-13-19/h9,12-15,18,20-22H,6-8,10-11,16-17,25H2,1-5H3
InChIKeyAIRFGJJYBWQAFR-UHFFFAOYSA-N
MW372.60 g/mol
LogP5.09
Rot. Bonds8

About 1-[3-(1-aminoethyl)-4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-1-yl]-2-propylhexan-1-one

1-[3-(1-aminoethyl)-4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-1-yl]-2-propylhexan-1-one (PubChem CID 91406990) has the molecular formula C24H40N2O and a molecular weight of 372.60 g/mol. Its IUPAC name is 1-[3-(1-aminoethyl)-4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-1-yl]-2-propylhexan-1-one.

Molecular Properties

Compound Name1-[3-(1-aminoethyl)-4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-1-yl]-2-propylhexan-1-one
PubChem CID91406990
Molecular FormulaC24H40N2O
Molecular Weight372.60 g/mol
Exact Mass372.31
IUPAC Name1-[3-(1-aminoethyl)-4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-1-yl]-2-propylhexan-1-one
SMILESCCCCC(CCC)C(=O)N1CC(C2=CC=CC(C)(C)C=C2)C(C(C)N)C1
InChIInChI=1S/C24H40N2O/c1-6-8-11-20(10-7-2)23(27)26-16-21(18(3)25)22(17-26)19-12-9-14-24(4,5)15-13-19/h9,12-15,18,20-22H,6-8,10-11,16-17,25H2,1-5H3
InChIKeyAIRFGJJYBWQAFR-UHFFFAOYSA-N
XLogP5.09
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.60
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-aminoethyl)-4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-1-yl]-2-propylhexan-1-one?
The IUPAC name of 1-[3-(1-aminoethyl)-4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-1-yl]-2-propylhexan-1-one (CID 91406990) is 1-[3-(1-aminoethyl)-4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-1-yl]-2-propylhexan-1-one.
What is the SMILES notation for 1-[3-(1-aminoethyl)-4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-1-yl]-2-propylhexan-1-one?
The canonical SMILES for 1-[3-(1-aminoethyl)-4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-1-yl]-2-propylhexan-1-one is CCCCC(CCC)C(=O)N1CC(C2=CC=CC(C)(C)C=C2)C(C(C)N)C1.
What is the InChIKey of 1-[3-(1-aminoethyl)-4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-1-yl]-2-propylhexan-1-one?
The InChIKey is AIRFGJJYBWQAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N2O/c1-6-8-11-20(10-7-2)23(27)26-16-21(18(3)25)22(17-26)19-12-9-14-24(4,5)15-13-19/h9,12-15,18,20-22H,6-8,10-11,16-17,25H2,1-5H3.
What are the key properties of 1-[3-(1-aminoethyl)-4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-1-yl]-2-propylhexan-1-one?
1-[3-(1-aminoethyl)-4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-1-yl]-2-propylhexan-1-one has a molecular weight of 372.60 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-aminoethyl)-4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-1-yl]-2-propylhexan-1-one is sourced from PubChem (CID 91406990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).