4-[4-methyl-2-(pyrrolidin-1-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one

C21H29N3O2 — CID 18914995

IUPAC4-[4-methyl-2-(pyrrolidin-1-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESCN1CCN(C(=O)C2CCC(=O)c3ccccc32)C(CN2CCCC2)C1
InChIInChI=1S/C21H29N3O2/c1-22-12-13-24(16(14-22)15-23-10-4-5-11-23)21(26)19-8-9-20(25)18-7-3-2-6-17(18)19/h2-3,6-7,16,19H,4-5,8-15H2,1H3
InChIKeyGVNLOBSHRGNMMD-UHFFFAOYSA-N
MW355.48 g/mol
LogP1.99
Rot. Bonds3

About 4-[4-methyl-2-(pyrrolidin-1-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one

4-[4-methyl-2-(pyrrolidin-1-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 18914995) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 4-[4-methyl-2-(pyrrolidin-1-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name4-[4-methyl-2-(pyrrolidin-1-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one
PubChem CID18914995
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name4-[4-methyl-2-(pyrrolidin-1-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESCN1CCN(C(=O)C2CCC(=O)c3ccccc32)C(CN2CCCC2)C1
InChIInChI=1S/C21H29N3O2/c1-22-12-13-24(16(14-22)15-23-10-4-5-11-23)21(26)19-8-9-20(25)18-7-3-2-6-17(18)19/h2-3,6-7,16,19H,4-5,8-15H2,1H3
InChIKeyGVNLOBSHRGNMMD-UHFFFAOYSA-N
XLogP1.99
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-2-(pyrrolidin-1-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 4-[4-methyl-2-(pyrrolidin-1-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one (CID 18914995) is 4-[4-methyl-2-(pyrrolidin-1-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 4-[4-methyl-2-(pyrrolidin-1-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 4-[4-methyl-2-(pyrrolidin-1-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one is CN1CCN(C(=O)C2CCC(=O)c3ccccc32)C(CN2CCCC2)C1.
What is the InChIKey of 4-[4-methyl-2-(pyrrolidin-1-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is GVNLOBSHRGNMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-22-12-13-24(16(14-22)15-23-10-4-5-11-23)21(26)19-8-9-20(25)18-7-3-2-6-17(18)19/h2-3,6-7,16,19H,4-5,8-15H2,1H3.
What are the key properties of 4-[4-methyl-2-(pyrrolidin-1-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one?
4-[4-methyl-2-(pyrrolidin-1-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 355.48 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-2-(pyrrolidin-1-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 18914995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).