4-phenylmethoxy-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one

C21H30N2O3 — CID 49374332

IUPAC4-phenylmethoxy-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one
SMILESO=C(CCCOCc1ccccc1)N1CCC(C(=O)N2CCCC2)CC1
InChIInChI=1S/C21H30N2O3/c24-20(9-6-16-26-17-18-7-2-1-3-8-18)22-14-10-19(11-15-22)21(25)23-12-4-5-13-23/h1-3,7-8,19H,4-6,9-17H2
InChIKeyNGJFIAXKEAULCU-UHFFFAOYSA-N
MW358.48 g/mol
LogP2.84
Rot. Bonds7

About 4-phenylmethoxy-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one

4-phenylmethoxy-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one (PubChem CID 49374332) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 4-phenylmethoxy-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-phenylmethoxy-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one
PubChem CID49374332
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name4-phenylmethoxy-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one
SMILESO=C(CCCOCc1ccccc1)N1CCC(C(=O)N2CCCC2)CC1
InChIInChI=1S/C21H30N2O3/c24-20(9-6-16-26-17-18-7-2-1-3-8-18)22-14-10-19(11-15-22)21(25)23-12-4-5-13-23/h1-3,7-8,19H,4-6,9-17H2
InChIKeyNGJFIAXKEAULCU-UHFFFAOYSA-N
XLogP2.84
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-phenylethoxy)-1-pyrrolidin-1-ylbutan-1-one
CID 87010718
1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-4-phenylmethoxybutan-1-one
CID 56909574
4-phenylmethoxy-1-(4-pyridin-4-ylpiperidin-1-yl)butan-1-one
CID 91772094
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-phenylethanone
CID 113005998
1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-5-phenylpentan-1-one
CID 110425931
1-[4-(4-benzyl-1,4-diazepane-1-carbonyl)piperidin-1-yl]-3-phenoxypropan-1-one
CID 55856431
1-(azepan-1-yl)-2-phenylmethoxyethanone
CID 60646013
1-[(3R)-3-aminopyrrolidin-1-yl]-3-phenylmethoxypropan-1-one;hydrochloride
CID 119410321
1-[4-(cyclopent-3-ene-1-carbonyl)-1,4-diazepan-1-yl]-4-phenylbutan-1-one
CID 137336213
3-cyclohexyl-1-[4-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]piperazin-1-yl]propan-1-one
CID 55916326
(3S,4S)-4-cyclopropyl-1-(4-phenylmethoxybutanoyl)pyrrolidine-3-carboxylic acid
CID 86283350
3-phenoxy-1-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 56543111

Frequently Asked Questions

What is the IUPAC name of 4-phenylmethoxy-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one?
The IUPAC name of 4-phenylmethoxy-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one (CID 49374332) is 4-phenylmethoxy-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-phenylmethoxy-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 4-phenylmethoxy-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one is O=C(CCCOCc1ccccc1)N1CCC(C(=O)N2CCCC2)CC1.
What is the InChIKey of 4-phenylmethoxy-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one?
The InChIKey is NGJFIAXKEAULCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c24-20(9-6-16-26-17-18-7-2-1-3-8-18)22-14-10-19(11-15-22)21(25)23-12-4-5-13-23/h1-3,7-8,19H,4-6,9-17H2.
What are the key properties of 4-phenylmethoxy-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one?
4-phenylmethoxy-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one has a molecular weight of 358.48 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylmethoxy-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 49374332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).