1-[1-(3-imidazol-1-ylpropyl)azepan-2-yl]propan-2-one

C15H25N3O — CID 79559937

IUPAC1-[1-(3-imidazol-1-ylpropyl)azepan-2-yl]propan-2-one
SMILESCC(=O)CC1CCCCCN1CCCn1ccnc1
InChIInChI=1S/C15H25N3O/c1-14(19)12-15-6-3-2-4-9-18(15)10-5-8-17-11-7-16-13-17/h7,11,13,15H,2-6,8-10,12H2,1H3
InChIKeyACWRWJHFCYBXSZ-UHFFFAOYSA-N
MW263.38 g/mol
LogP2.50
Rot. Bonds6

About 1-[1-(3-imidazol-1-ylpropyl)azepan-2-yl]propan-2-one

1-[1-(3-imidazol-1-ylpropyl)azepan-2-yl]propan-2-one (PubChem CID 79559937) has the molecular formula C15H25N3O and a molecular weight of 263.38 g/mol. Its IUPAC name is 1-[1-(3-imidazol-1-ylpropyl)azepan-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-(3-imidazol-1-ylpropyl)azepan-2-yl]propan-2-one
PubChem CID79559937
Molecular FormulaC15H25N3O
Molecular Weight263.38 g/mol
Exact Mass263.20
IUPAC Name1-[1-(3-imidazol-1-ylpropyl)azepan-2-yl]propan-2-one
SMILESCC(=O)CC1CCCCCN1CCCn1ccnc1
InChIInChI=1S/C15H25N3O/c1-14(19)12-15-6-3-2-4-9-18(15)10-5-8-17-11-7-16-13-17/h7,11,13,15H,2-6,8-10,12H2,1H3
InChIKeyACWRWJHFCYBXSZ-UHFFFAOYSA-N
XLogP2.50
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(3-imidazol-1-ylpropyl)pyrrolidin-2-yl]acetic acid
CID 54960885
[1-(3-imidazol-1-ylpropyl)piperidin-2-yl]methanamine
CID 61493086
N-[[1-(3-imidazol-1-ylpropyl)pyrrolidin-2-yl]methyl]ethanamine
CID 62579810
1-(1-octylpiperidin-2-yl)propan-2-one
CID 79537819
1-(3-imidazol-1-ylpropyl)pyrrolidine-2-carboxylic acid
CID 61493051
1-[1-[3-(dimethylamino)propyl]azepan-2-yl]propan-2-one
CID 114525397
N-(3-imidazol-1-ylpropyl)-3-(2-methylpiperidin-1-yl)propan-1-amine
CID 61494653
1-[1-(2-fluoroethyl)piperidin-2-yl]propan-2-one
CID 80695193
1-[1-(3-imidazol-1-ylpropyl)piperidin-2-yl]-N-methylethanamine
CID 63853813
1-[1-[3-(2-methoxyethoxy)propyl]piperidin-2-yl]propan-2-one
CID 103409848
methyl 4-[2-(2-oxopropyl)piperidin-1-yl]butanoate
CID 79538399
ethyl 6-[2-(2-oxopropyl)azepan-1-yl]hexanoate
CID 79540569

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-imidazol-1-ylpropyl)azepan-2-yl]propan-2-one?
The IUPAC name of 1-[1-(3-imidazol-1-ylpropyl)azepan-2-yl]propan-2-one (CID 79559937) is 1-[1-(3-imidazol-1-ylpropyl)azepan-2-yl]propan-2-one.
What is the SMILES notation for 1-[1-(3-imidazol-1-ylpropyl)azepan-2-yl]propan-2-one?
The canonical SMILES for 1-[1-(3-imidazol-1-ylpropyl)azepan-2-yl]propan-2-one is CC(=O)CC1CCCCCN1CCCn1ccnc1.
What is the InChIKey of 1-[1-(3-imidazol-1-ylpropyl)azepan-2-yl]propan-2-one?
The InChIKey is ACWRWJHFCYBXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O/c1-14(19)12-15-6-3-2-4-9-18(15)10-5-8-17-11-7-16-13-17/h7,11,13,15H,2-6,8-10,12H2,1H3.
What are the key properties of 1-[1-(3-imidazol-1-ylpropyl)azepan-2-yl]propan-2-one?
1-[1-(3-imidazol-1-ylpropyl)azepan-2-yl]propan-2-one has a molecular weight of 263.38 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-imidazol-1-ylpropyl)azepan-2-yl]propan-2-one is sourced from PubChem (CID 79559937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).