1-[2-[4-(3-aminopropoxy)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-phenylethanone

C21H31N3O3 — CID 119663026

IUPAC1-[2-[4-(3-aminopropoxy)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-phenylethanone
SMILESNCCCOC1CCN(C(=O)C2CCCN2C(=O)Cc2ccccc2)CC1
InChIInChI=1S/C21H31N3O3/c22-11-5-15-27-18-9-13-23(14-10-18)21(26)19-8-4-12-24(19)20(25)16-17-6-2-1-3-7-17/h1-3,6-7,18-19H,4-5,8-16,22H2
InChIKeyZFHRNOYJEVHXLR-UHFFFAOYSA-N
MW373.50 g/mol
LogP1.58
Rot. Bonds7

About 1-[2-[4-(3-aminopropoxy)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-phenylethanone

1-[2-[4-(3-aminopropoxy)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-phenylethanone (PubChem CID 119663026) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 1-[2-[4-(3-aminopropoxy)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[2-[4-(3-aminopropoxy)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-phenylethanone
PubChem CID119663026
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name1-[2-[4-(3-aminopropoxy)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-phenylethanone
SMILESNCCCOC1CCN(C(=O)C2CCCN2C(=O)Cc2ccccc2)CC1
InChIInChI=1S/C21H31N3O3/c22-11-5-15-27-18-9-13-23(14-10-18)21(26)19-8-4-12-24(19)20(25)16-17-6-2-1-3-7-17/h1-3,6-7,18-19H,4-5,8-16,22H2
InChIKeyZFHRNOYJEVHXLR-UHFFFAOYSA-N
XLogP1.58
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 ≤ 51.58
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

1-[2-(4-aminopiperidine-1-carbonyl)pyrrolidin-1-yl]-2-phenylethanone
CID 119374745
1-[2-[4-(aminomethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-phenylethanone;hydrochloride
CID 119423409
2-phenyl-1-[2-(4-phenylpiperidine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 47721714
[4-(3-aminopropoxy)piperidin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-2-yl]methanone;hydrochloride
CID 119662017
[4-(3-aminopropoxy)piperidin-1-yl]-(1-benzoylpiperidin-3-yl)methanone
CID 119664357
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 119664009
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-chlorophenyl)ethanone
CID 79736993
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 79737478
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 79736194
4-phenyl-1-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one
CID 3081017
[4-(3-aminopropoxy)piperidin-1-yl]-(4-phenylcyclohexyl)methanone
CID 119663109
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-chlorophenyl)ethanone;hydrochloride
CID 86813278

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(3-aminopropoxy)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[2-[4-(3-aminopropoxy)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-phenylethanone (CID 119663026) is 1-[2-[4-(3-aminopropoxy)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[2-[4-(3-aminopropoxy)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[2-[4-(3-aminopropoxy)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-phenylethanone is NCCCOC1CCN(C(=O)C2CCCN2C(=O)Cc2ccccc2)CC1.
What is the InChIKey of 1-[2-[4-(3-aminopropoxy)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-phenylethanone?
The InChIKey is ZFHRNOYJEVHXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c22-11-5-15-27-18-9-13-23(14-10-18)21(26)19-8-4-12-24(19)20(25)16-17-6-2-1-3-7-17/h1-3,6-7,18-19H,4-5,8-16,22H2.
What are the key properties of 1-[2-[4-(3-aminopropoxy)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-phenylethanone?
1-[2-[4-(3-aminopropoxy)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 373.50 g/mol, XLogP of 1.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(3-aminopropoxy)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 119663026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).