1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(2-methoxyphenyl)-3-methylbutan-1-one

C20H32N2O3 — CID 119661795

IUPAC1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(2-methoxyphenyl)-3-methylbutan-1-one
SMILESCOc1ccccc1CC(C)CC(=O)N1CCC(OCCCN)CC1
InChIInChI=1S/C20H32N2O3/c1-16(14-17-6-3-4-7-19(17)24-2)15-20(23)22-11-8-18(9-12-22)25-13-5-10-21/h3-4,6-7,16,18H,5,8-15,21H2,1-2H3
InChIKeyZNMFIOVWQDMWGZ-UHFFFAOYSA-N
MW348.49 g/mol
LogP2.62
Rot. Bonds9

About 1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(2-methoxyphenyl)-3-methylbutan-1-one

1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(2-methoxyphenyl)-3-methylbutan-1-one (PubChem CID 119661795) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is 1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(2-methoxyphenyl)-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(2-methoxyphenyl)-3-methylbutan-1-one
PubChem CID119661795
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Name1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(2-methoxyphenyl)-3-methylbutan-1-one
SMILESCOc1ccccc1CC(C)CC(=O)N1CCC(OCCCN)CC1
InChIInChI=1S/C20H32N2O3/c1-16(14-17-6-3-4-7-19(17)24-2)15-20(23)22-11-8-18(9-12-22)25-13-5-10-21/h3-4,6-7,16,18H,5,8-15,21H2,1-2H3
InChIKeyZNMFIOVWQDMWGZ-UHFFFAOYSA-N
XLogP2.62
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 52.62
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-[(3R)-4-(2-methoxyphenyl)-3-methylbutanoyl]piperidine-4-carboxylic acid
CID 129414877
(3R)-1-[(3R)-3-aminopyrrolidin-1-yl]-4-(2-methoxyphenyl)-3-methylbutan-1-one
CID 124686287
3-amino-1-[4-[(2-methoxyphenyl)methoxy]piperidin-1-yl]butan-1-one
CID 120873928
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2-fluorophenyl)butan-1-one;hydrochloride
CID 119664692
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-(2-methoxyphenyl)-3-methylbutan-1-one
CID 119621899
1-[4-(3-aminopropoxy)piperidin-1-yl]-3,5-dimethylhexan-1-one;hydrochloride
CID 119663849
(3R)-4-(2-methoxyphenyl)-1-[(3R)-3-methoxypiperidin-1-yl]-3-methylbutan-1-one
CID 95615452
3-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]oxypropan-1-amine
CID 79732606
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone;hydrochloride
CID 119661557
(3S)-4-(2-methoxyphenyl)-3-methyl-1-[(3S)-3-(methylamino)piperidin-1-yl]butan-1-one
CID 124574688
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one;hydrochloride
CID 119664312
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride
CID 119663869

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(2-methoxyphenyl)-3-methylbutan-1-one?
The IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(2-methoxyphenyl)-3-methylbutan-1-one (CID 119661795) is 1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(2-methoxyphenyl)-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(2-methoxyphenyl)-3-methylbutan-1-one?
The canonical SMILES for 1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(2-methoxyphenyl)-3-methylbutan-1-one is COc1ccccc1CC(C)CC(=O)N1CCC(OCCCN)CC1.
What is the InChIKey of 1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(2-methoxyphenyl)-3-methylbutan-1-one?
The InChIKey is ZNMFIOVWQDMWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O3/c1-16(14-17-6-3-4-7-19(17)24-2)15-20(23)22-11-8-18(9-12-22)25-13-5-10-21/h3-4,6-7,16,18H,5,8-15,21H2,1-2H3.
What are the key properties of 1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(2-methoxyphenyl)-3-methylbutan-1-one?
1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(2-methoxyphenyl)-3-methylbutan-1-one has a molecular weight of 348.49 g/mol, XLogP of 2.62, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(2-methoxyphenyl)-3-methylbutan-1-one is sourced from PubChem (CID 119661795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).