1-[[1-[3-(3-aminopropoxy)-4-methylbenzoyl]piperidin-3-yl]methyl]pyrrolidin-2-one

C21H31N3O3 — CID 118772740

IUPAC1-[[1-[3-(3-aminopropoxy)-4-methylbenzoyl]piperidin-3-yl]methyl]pyrrolidin-2-one
SMILESCc1ccc(C(=O)N2CCCC(CN3CCCC3=O)C2)cc1OCCCN
InChIInChI=1S/C21H31N3O3/c1-16-7-8-18(13-19(16)27-12-4-9-22)21(26)24-11-2-5-17(15-24)14-23-10-3-6-20(23)25/h7-8,13,17H,2-6,9-12,14-15,22H2,1H3
InChIKeyDZOFXLUDXZOXAK-UHFFFAOYSA-N
MW373.50 g/mol
LogP2.20
Rot. Bonds7

About 1-[[1-[3-(3-aminopropoxy)-4-methylbenzoyl]piperidin-3-yl]methyl]pyrrolidin-2-one

1-[[1-[3-(3-aminopropoxy)-4-methylbenzoyl]piperidin-3-yl]methyl]pyrrolidin-2-one (PubChem CID 118772740) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 1-[[1-[3-(3-aminopropoxy)-4-methylbenzoyl]piperidin-3-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[1-[3-(3-aminopropoxy)-4-methylbenzoyl]piperidin-3-yl]methyl]pyrrolidin-2-one
PubChem CID118772740
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name1-[[1-[3-(3-aminopropoxy)-4-methylbenzoyl]piperidin-3-yl]methyl]pyrrolidin-2-one
SMILESCc1ccc(C(=O)N2CCCC(CN3CCCC3=O)C2)cc1OCCCN
InChIInChI=1S/C21H31N3O3/c1-16-7-8-18(13-19(16)27-12-4-9-22)21(26)24-11-2-5-17(15-24)14-23-10-3-6-20(23)25/h7-8,13,17H,2-6,9-12,14-15,22H2,1H3
InChIKeyDZOFXLUDXZOXAK-UHFFFAOYSA-N
XLogP2.20
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(3-aminopropoxy)-4-methylphenyl]-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone
CID 118785560
[(3S)-1-[3-(3-aminopropoxy)-4-methylbenzoyl]pyrrolidin-3-yl]methanesulfonamide
CID 126452301
[3-(3-aminopropoxy)-4-methylphenyl]-(3-hydroxyazetidin-1-yl)methanone
CID 118768901
[3-(2-aminoethyl)piperidin-1-yl]-(3,4-dimethylphenyl)methanone
CID 63767469
[3-(2-aminoethoxy)-4-methylphenyl]-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone
CID 118787260
[3-(2-aminoethyl)pyrrolidin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 114802000
[4-(2-aminoethoxy)-3-methoxyphenyl]-[3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone
CID 118768638
[3-(2-aminoethoxy)-4-methoxyphenyl]-[3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone
CID 118781199
[(3S)-3-hydroxypiperidin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 93033672
(3-chloropiperidin-1-yl)-(3-methoxy-4-methylphenyl)methanone
CID 63393366
[3-(aminomethyl)piperidin-1-yl]-(3,4-diethoxyphenyl)methanone;hydrochloride
CID 119464837
(3-aminopiperidin-1-yl)-(3-fluoro-4-methylphenyl)methanone
CID 61297571

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[3-(3-aminopropoxy)-4-methylbenzoyl]piperidin-3-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[1-[3-(3-aminopropoxy)-4-methylbenzoyl]piperidin-3-yl]methyl]pyrrolidin-2-one (CID 118772740) is 1-[[1-[3-(3-aminopropoxy)-4-methylbenzoyl]piperidin-3-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[1-[3-(3-aminopropoxy)-4-methylbenzoyl]piperidin-3-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[1-[3-(3-aminopropoxy)-4-methylbenzoyl]piperidin-3-yl]methyl]pyrrolidin-2-one is Cc1ccc(C(=O)N2CCCC(CN3CCCC3=O)C2)cc1OCCCN.
What is the InChIKey of 1-[[1-[3-(3-aminopropoxy)-4-methylbenzoyl]piperidin-3-yl]methyl]pyrrolidin-2-one?
The InChIKey is DZOFXLUDXZOXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-16-7-8-18(13-19(16)27-12-4-9-22)21(26)24-11-2-5-17(15-24)14-23-10-3-6-20(23)25/h7-8,13,17H,2-6,9-12,14-15,22H2,1H3.
What are the key properties of 1-[[1-[3-(3-aminopropoxy)-4-methylbenzoyl]piperidin-3-yl]methyl]pyrrolidin-2-one?
1-[[1-[3-(3-aminopropoxy)-4-methylbenzoyl]piperidin-3-yl]methyl]pyrrolidin-2-one has a molecular weight of 373.50 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[3-(3-aminopropoxy)-4-methylbenzoyl]piperidin-3-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 118772740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).