ethane;1-[6-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]propan-1-one

C18H31N3O — CID 176942108

IUPACethane;1-[6-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]propan-1-one
SMILESCC.CCC(=O)c1cccc(CN2CCN(C(C)C)CC2)n1
InChIInChI=1S/C16H25N3O.C2H6/c1-4-16(20)15-7-5-6-14(17-15)12-18-8-10-19(11-9-18)13(2)3;1-2/h5-7,13H,4,8-12H2,1-3H3;1-2H3
InChIKeyIMQUOGRQVVSJSU-UHFFFAOYSA-N
MW305.47 g/mol
LogP3.23
Rot. Bonds5

About ethane;1-[6-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]propan-1-one

ethane;1-[6-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]propan-1-one (PubChem CID 176942108) has the molecular formula C18H31N3O and a molecular weight of 305.47 g/mol. Its IUPAC name is ethane;1-[6-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]propan-1-one.

Molecular Properties

Compound Nameethane;1-[6-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]propan-1-one
PubChem CID176942108
Molecular FormulaC18H31N3O
Molecular Weight305.47 g/mol
Exact Mass305.25
IUPAC Nameethane;1-[6-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]propan-1-one
SMILESCC.CCC(=O)c1cccc(CN2CCN(C(C)C)CC2)n1
InChIInChI=1S/C16H25N3O.C2H6/c1-4-16(20)15-7-5-6-14(17-15)12-18-8-10-19(11-9-18)13(2)3;1-2/h5-7,13H,4,8-12H2,1-3H3;1-2H3
InChIKeyIMQUOGRQVVSJSU-UHFFFAOYSA-N
XLogP3.23
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(4-butan-2-ylpiperazin-1-yl)methyl]pyridine-2-carbohydrazide
CID 106909093
1-[6-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-2-methylpropan-1-one
CID 163369559
N-[[6-[(4-butan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]methyl]ethanamine
CID 106906436
6-(pyrrolidin-1-ylmethyl)pyridine-2-carboxylic acid;dihydrochloride
CID 56773487
6-(azepan-1-ylmethyl)pyridine-2-carboxylic acid
CID 106903922
methyl 6-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carboxylate
CID 59290933
6-(piperidin-1-ylmethyl)pyridine-2-carboxamide
CID 66911251
6-[(4,4-dimethylpiperidin-1-yl)methyl]pyridine-2-carboxylic acid
CID 106904146
copper;6-(1,4,7,10-tetrazacyclododec-1-ylmethyl)pyridine-2-carboxylate;perchlorate
CID 139137423
tert-butyl 4-[(6-methoxycarbonyl-2-pyridinyl)methyl]piperazine-1-carboxylate
CID 170903622
6-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid
CID 166721505
6-[[16-[[6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid
CID 164597861

Frequently Asked Questions

What is the IUPAC name of ethane;1-[6-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]propan-1-one?
The IUPAC name of ethane;1-[6-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]propan-1-one (CID 176942108) is ethane;1-[6-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]propan-1-one.
What is the SMILES notation for ethane;1-[6-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]propan-1-one?
The canonical SMILES for ethane;1-[6-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]propan-1-one is CC.CCC(=O)c1cccc(CN2CCN(C(C)C)CC2)n1.
What is the InChIKey of ethane;1-[6-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]propan-1-one?
The InChIKey is IMQUOGRQVVSJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O.C2H6/c1-4-16(20)15-7-5-6-14(17-15)12-18-8-10-19(11-9-18)13(2)3;1-2/h5-7,13H,4,8-12H2,1-3H3;1-2H3.
What are the key properties of ethane;1-[6-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]propan-1-one?
ethane;1-[6-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]propan-1-one has a molecular weight of 305.47 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[6-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]propan-1-one is sourced from PubChem (CID 176942108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).