1-(azepan-1-yl)-2-(3-propoxyanilino)ethanone

C17H26N2O2 — CID 54824937

IUPAC1-(azepan-1-yl)-2-(3-propoxyanilino)ethanone
SMILESCCCOc1cccc(NCC(=O)N2CCCCCC2)c1
InChIInChI=1S/C17H26N2O2/c1-2-12-21-16-9-7-8-15(13-16)18-14-17(20)19-10-5-3-4-6-11-19/h7-9,13,18H,2-6,10-12,14H2,1H3
InChIKeyFQRFHXZWXFKYAA-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.29
Rot. Bonds6

About 1-(azepan-1-yl)-2-(3-propoxyanilino)ethanone

1-(azepan-1-yl)-2-(3-propoxyanilino)ethanone (PubChem CID 54824937) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(3-propoxyanilino)ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(3-propoxyanilino)ethanone
PubChem CID54824937
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name1-(azepan-1-yl)-2-(3-propoxyanilino)ethanone
SMILESCCCOc1cccc(NCC(=O)N2CCCCCC2)c1
InChIInChI=1S/C17H26N2O2/c1-2-12-21-16-9-7-8-15(13-16)18-14-17(20)19-10-5-3-4-6-11-19/h7-9,13,18H,2-6,10-12,14H2,1H3
InChIKeyFQRFHXZWXFKYAA-UHFFFAOYSA-N
XLogP3.29
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(3-phenylpropoxy)anilino]-1-piperidin-1-ylethanone
CID 54828029
2-(3-butan-2-yloxyanilino)-1-pyrrolidin-1-ylethanone
CID 62328413
1-(2,3-dihydroindol-1-yl)-2-(3-propoxyanilino)ethanone
CID 54825093
1-(azepan-1-yl)-2-(3-iodoanilino)ethanone
CID 28836114
N-[4-(azepane-1-carbonyl)phenyl]-2-(3-hexoxyanilino)acetamide
CID 54823217
N-cyclohexyl-N-methyl-2-(3-propoxyanilino)acetamide
CID 54825123
N-[3-[[2-(azepan-1-yl)-2-oxoethyl]amino]phenyl]hexanamide
CID 54842689
2-(3-butan-2-yloxyanilino)-1-morpholin-4-ylethanone
CID 54830369
ethyl 4-[2-(3-methoxyanilino)acetyl]piperazine-1-carboxylate
CID 109003882
N-(2-methoxyethyl)-3-[(2-oxo-2-piperidin-1-ylethyl)amino]benzamide
CID 54836035
N-(4-methylphenyl)-2-(3-propoxyanilino)acetamide
CID 36860720
propyl 4-[[2-(azepan-1-yl)-2-oxoethyl]amino]benzoate
CID 54812870

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(3-propoxyanilino)ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-(3-propoxyanilino)ethanone (CID 54824937) is 1-(azepan-1-yl)-2-(3-propoxyanilino)ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-(3-propoxyanilino)ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-(3-propoxyanilino)ethanone is CCCOc1cccc(NCC(=O)N2CCCCCC2)c1.
What is the InChIKey of 1-(azepan-1-yl)-2-(3-propoxyanilino)ethanone?
The InChIKey is FQRFHXZWXFKYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-2-12-21-16-9-7-8-15(13-16)18-14-17(20)19-10-5-3-4-6-11-19/h7-9,13,18H,2-6,10-12,14H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-(3-propoxyanilino)ethanone?
1-(azepan-1-yl)-2-(3-propoxyanilino)ethanone has a molecular weight of 290.41 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(3-propoxyanilino)ethanone is sourced from PubChem (CID 54824937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).