1-[3-(1-aminoethyl)piperidin-1-yl]-3-(3-methoxyphenyl)butan-1-one

C18H28N2O2 — CID 119595798

IUPAC1-[3-(1-aminoethyl)piperidin-1-yl]-3-(3-methoxyphenyl)butan-1-one
SMILESCOc1cccc(C(C)CC(=O)N2CCCC(C(C)N)C2)c1
InChIInChI=1S/C18H28N2O2/c1-13(15-6-4-8-17(11-15)22-3)10-18(21)20-9-5-7-16(12-20)14(2)19/h4,6,8,11,13-14,16H,5,7,9-10,12,19H2,1-3H3
InChIKeyOGLNEOWRTQDDCX-UHFFFAOYSA-N
MW304.43 g/mol
LogP2.77
Rot. Bonds5

About 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(3-methoxyphenyl)butan-1-one

1-[3-(1-aminoethyl)piperidin-1-yl]-3-(3-methoxyphenyl)butan-1-one (PubChem CID 119595798) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(3-methoxyphenyl)butan-1-one.

Molecular Properties

Compound Name1-[3-(1-aminoethyl)piperidin-1-yl]-3-(3-methoxyphenyl)butan-1-one
PubChem CID119595798
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name1-[3-(1-aminoethyl)piperidin-1-yl]-3-(3-methoxyphenyl)butan-1-one
SMILESCOc1cccc(C(C)CC(=O)N2CCCC(C(C)N)C2)c1
InChIInChI=1S/C18H28N2O2/c1-13(15-6-4-8-17(11-15)22-3)10-18(21)20-9-5-7-16(12-20)14(2)19/h4,6,8,11,13-14,16H,5,7,9-10,12,19H2,1-3H3
InChIKeyOGLNEOWRTQDDCX-UHFFFAOYSA-N
XLogP2.77
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3-methoxyphenoxy)ethanone
CID 124687485
N-(2-aminoethyl)-1-[3-(3-methoxyphenyl)butanoyl]piperidine-3-carboxamide
CID 119481601
1-[3-(3-methoxyphenyl)butanoyl]piperidine-4-carboxamide
CID 110675703
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-ethylphenyl)butan-1-one
CID 119593639
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one;hydrochloride
CID 126781147
ethyl 1-[3-(3-methoxyphenyl)butanoyl]piperidine-4-carboxylate
CID 110675706
3-(3-methoxyphenyl)-1-piperazin-1-ylbutan-1-one
CID 82090911
(2R)-1-[(3R)-3-(3-methoxyphenyl)butanoyl]pyrrolidine-2-carboxylic acid
CID 124688281
2-[3-(1-aminoethyl)piperidin-1-yl]-1-(3-methoxyphenyl)ethanol
CID 81134246
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-(3-methoxyphenyl)butan-1-one;hydrochloride
CID 119624500
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-methoxyphenyl)ethanone;hydrochloride
CID 119593429
(3S)-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)butan-1-one
CID 97018474

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(3-methoxyphenyl)butan-1-one?
The IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(3-methoxyphenyl)butan-1-one (CID 119595798) is 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(3-methoxyphenyl)butan-1-one.
What is the SMILES notation for 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(3-methoxyphenyl)butan-1-one?
The canonical SMILES for 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(3-methoxyphenyl)butan-1-one is COc1cccc(C(C)CC(=O)N2CCCC(C(C)N)C2)c1.
What is the InChIKey of 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(3-methoxyphenyl)butan-1-one?
The InChIKey is OGLNEOWRTQDDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-13(15-6-4-8-17(11-15)22-3)10-18(21)20-9-5-7-16(12-20)14(2)19/h4,6,8,11,13-14,16H,5,7,9-10,12,19H2,1-3H3.
What are the key properties of 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(3-methoxyphenyl)butan-1-one?
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(3-methoxyphenyl)butan-1-one has a molecular weight of 304.43 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(3-methoxyphenyl)butan-1-one is sourced from PubChem (CID 119595798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).