ethane;formamide;1-(2-methylpyrrolidin-1-yl)-5-phenoxypentan-1-one

C19H32N2O3 — CID 163226216

IUPACethane;formamide;1-(2-methylpyrrolidin-1-yl)-5-phenoxypentan-1-one
SMILESCC.CC1CCCN1C(=O)CCCCOc1ccccc1.NC=O
InChIInChI=1S/C16H23NO2.C2H6.CH3NO/c1-14-8-7-12-17(14)16(18)11-5-6-13-19-15-9-3-2-4-10-15;1-2;2-1-3/h2-4,9-10,14H,5-8,11-13H2,1H3;1-2H3;1H,(H2,2,3)
InChIKeyOMMJQCXZTPLRTA-UHFFFAOYSA-N
MW336.48 g/mol
LogP3.37
Rot. Bonds6

About ethane;formamide;1-(2-methylpyrrolidin-1-yl)-5-phenoxypentan-1-one

ethane;formamide;1-(2-methylpyrrolidin-1-yl)-5-phenoxypentan-1-one (PubChem CID 163226216) has the molecular formula C19H32N2O3 and a molecular weight of 336.48 g/mol. Its IUPAC name is ethane;formamide;1-(2-methylpyrrolidin-1-yl)-5-phenoxypentan-1-one.

Molecular Properties

Compound Nameethane;formamide;1-(2-methylpyrrolidin-1-yl)-5-phenoxypentan-1-one
PubChem CID163226216
Molecular FormulaC19H32N2O3
Molecular Weight336.48 g/mol
Exact Mass336.24
IUPAC Nameethane;formamide;1-(2-methylpyrrolidin-1-yl)-5-phenoxypentan-1-one
SMILESCC.CC1CCCN1C(=O)CCCCOc1ccccc1.NC=O
InChIInChI=1S/C16H23NO2.C2H6.CH3NO/c1-14-8-7-12-17(14)16(18)11-5-6-13-19-15-9-3-2-4-10-15;1-2;2-1-3/h2-4,9-10,14H,5-8,11-13H2,1H3;1-2H3;1H,(H2,2,3)
InChIKeyOMMJQCXZTPLRTA-UHFFFAOYSA-N
XLogP3.37
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(2S)-2-methylpiperidin-1-yl]-3-oxopropyl]-2-(2-phenoxyethoxy)acetamide
CID 95287547
1-[2-(1-aminoethyl)piperidin-1-yl]-4-phenoxybutan-1-one
CID 119434457
1-(2-ethylpiperidin-1-yl)-4-phenoxybutan-1-one
CID 2914939
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-(2-phenoxyethoxy)benzoate
CID 55317036
1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3-phenoxypropan-1-one
CID 80676124
1-[2-(2-aminoethyl)piperidin-1-yl]-4-phenoxybutan-1-one
CID 82354475
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-8-phenoxyoctane-1,5-dione
CID 158776453
1-[5-(3-methylphenoxy)pentanoyl]pyrrolidine-2-carboxylic acid
CID 119355758
1-[(2S)-2-methylazepan-1-yl]-6-[(2R)-2-methylazepan-1-yl]hexane-1,6-dione
CID 97317052
phenyl 2-methylpyrrolidine-1-carboxylate
CID 64593255
1-ethyl-2-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-(2-phenoxyethyl)guanidine
CID 111005811
2-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 18074489

Frequently Asked Questions

What is the IUPAC name of ethane;formamide;1-(2-methylpyrrolidin-1-yl)-5-phenoxypentan-1-one?
The IUPAC name of ethane;formamide;1-(2-methylpyrrolidin-1-yl)-5-phenoxypentan-1-one (CID 163226216) is ethane;formamide;1-(2-methylpyrrolidin-1-yl)-5-phenoxypentan-1-one.
What is the SMILES notation for ethane;formamide;1-(2-methylpyrrolidin-1-yl)-5-phenoxypentan-1-one?
The canonical SMILES for ethane;formamide;1-(2-methylpyrrolidin-1-yl)-5-phenoxypentan-1-one is CC.CC1CCCN1C(=O)CCCCOc1ccccc1.NC=O.
What is the InChIKey of ethane;formamide;1-(2-methylpyrrolidin-1-yl)-5-phenoxypentan-1-one?
The InChIKey is OMMJQCXZTPLRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2.C2H6.CH3NO/c1-14-8-7-12-17(14)16(18)11-5-6-13-19-15-9-3-2-4-10-15;1-2;2-1-3/h2-4,9-10,14H,5-8,11-13H2,1H3;1-2H3;1H,(H2,2,3).
What are the key properties of ethane;formamide;1-(2-methylpyrrolidin-1-yl)-5-phenoxypentan-1-one?
ethane;formamide;1-(2-methylpyrrolidin-1-yl)-5-phenoxypentan-1-one has a molecular weight of 336.48 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;formamide;1-(2-methylpyrrolidin-1-yl)-5-phenoxypentan-1-one is sourced from PubChem (CID 163226216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).