1-(azepan-1-yl)-2-[4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]ethanone

C18H34N4O — CID 120897835

IUPAC1-(azepan-1-yl)-2-[4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]ethanone
SMILESCC1(CN2CCN(CC(=O)N3CCCCCC3)CC2)CCNC1
InChIInChI=1S/C18H34N4O/c1-18(6-7-19-15-18)16-21-12-10-20(11-13-21)14-17(23)22-8-4-2-3-5-9-22/h19H,2-16H2,1H3
InChIKeyUDBVZCNSXSQOAM-UHFFFAOYSA-N
MW322.50 g/mol
LogP1.01
Rot. Bonds4

About 1-(azepan-1-yl)-2-[4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]ethanone

1-(azepan-1-yl)-2-[4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]ethanone (PubChem CID 120897835) has the molecular formula C18H34N4O and a molecular weight of 322.50 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]ethanone
PubChem CID120897835
Molecular FormulaC18H34N4O
Molecular Weight322.50 g/mol
Exact Mass322.27
IUPAC Name1-(azepan-1-yl)-2-[4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]ethanone
SMILESCC1(CN2CCN(CC(=O)N3CCCCCC3)CC2)CCNC1
InChIInChI=1S/C18H34N4O/c1-18(6-7-19-15-18)16-21-12-10-20(11-13-21)14-17(23)22-8-4-2-3-5-9-22/h19H,2-16H2,1H3
InChIKeyUDBVZCNSXSQOAM-UHFFFAOYSA-N
XLogP1.01
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.50
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone;hydrochloride
CID 120898244
2-cyclohexyl-1-[4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]ethanone
CID 120903102
1-[4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]ethanone;hydrochloride
CID 120897299
N,N-diethyl-2-[4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]acetamide
CID 120897865
[6-[(3-methylpyrrolidin-3-yl)methyl]-6-azaspiro[2.5]octan-2-yl]-piperidin-1-ylmethanone;hydrochloride
CID 120905036
1-(4-ethylpiperazin-1-yl)-2-[1-[(3-methylpyrrolidin-3-yl)methyl]piperidin-4-yl]ethanone
CID 120900089
N,N-diethyl-4-[(3-methylpyrrolidin-3-yl)methyl]piperazine-1-carboxamide;hydrochloride
CID 120898363
N-butan-2-yl-2-[4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]acetamide;hydrochloride
CID 120898228
N-[1-[(3-methylpyrrolidin-3-yl)methyl]piperidin-4-yl]cyclohexanecarboxamide
CID 120903015
2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1-(azepan-1-yl)ethanone
CID 107160703
2-[4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]ethanol;hydrochloride
CID 120897174
1-[4-[(1-hydroxycyclohexyl)methyl]piperazin-1-yl]-2-pyrrolidin-1-ylethanone
CID 110932660

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]ethanone (CID 120897835) is 1-(azepan-1-yl)-2-[4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]ethanone is CC1(CN2CCN(CC(=O)N3CCCCCC3)CC2)CCNC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]ethanone?
The InChIKey is UDBVZCNSXSQOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O/c1-18(6-7-19-15-18)16-21-12-10-20(11-13-21)14-17(23)22-8-4-2-3-5-9-22/h19H,2-16H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-[4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]ethanone?
1-(azepan-1-yl)-2-[4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]ethanone has a molecular weight of 322.50 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 120897835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).