1-(2,4-dichlorophenyl)-2-(2-ethylazepan-1-yl)propan-1-one

C17H23Cl2NO — CID 104690675

IUPAC1-(2,4-dichlorophenyl)-2-(2-ethylazepan-1-yl)propan-1-one
SMILESCCC1CCCCCN1C(C)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H23Cl2NO/c1-3-14-7-5-4-6-10-20(14)12(2)17(21)15-9-8-13(18)11-16(15)19/h8-9,11-12,14H,3-7,10H2,1-2H3
InChIKeyUTNJVMNEFJWIGU-UHFFFAOYSA-N
MW328.28 g/mol
LogP5.22
Rot. Bonds4

About 1-(2,4-dichlorophenyl)-2-(2-ethylazepan-1-yl)propan-1-one

1-(2,4-dichlorophenyl)-2-(2-ethylazepan-1-yl)propan-1-one (PubChem CID 104690675) has the molecular formula C17H23Cl2NO and a molecular weight of 328.28 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-2-(2-ethylazepan-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-2-(2-ethylazepan-1-yl)propan-1-one
PubChem CID104690675
Molecular FormulaC17H23Cl2NO
Molecular Weight328.28 g/mol
Exact Mass327.12
IUPAC Name1-(2,4-dichlorophenyl)-2-(2-ethylazepan-1-yl)propan-1-one
SMILESCCC1CCCCCN1C(C)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H23Cl2NO/c1-3-14-7-5-4-6-10-20(14)12(2)17(21)15-9-8-13(18)11-16(15)19/h8-9,11-12,14H,3-7,10H2,1-2H3
InChIKeyUTNJVMNEFJWIGU-UHFFFAOYSA-N
XLogP5.22
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.28
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,4-dichlorophenyl)-2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one
CID 62467958
(2,4-dichlorophenyl)-(2-ethylpiperidin-1-yl)methanone
CID 5060806
2-(2-ethylazepan-1-yl)-1-(4-fluorophenyl)propan-1-one
CID 104690703
N-(2-amino-5-chlorophenyl)-2-(2-ethylpiperidin-1-yl)propanamide
CID 43266191
2-(2-ethylpiperidin-1-yl)-1-(4-fluorophenyl)propan-1-one
CID 43227547
4-chloro-2-(2-ethylpiperidin-1-yl)benzoic acid
CID 63081491
2-(3-aminopiperidin-1-yl)-1-(2,4-dichlorophenyl)propan-1-one
CID 62037868
2-(2-ethylpiperidin-1-yl)propanoyl chloride
CID 82040582
1-(2,4-dichlorophenyl)-2-(4-hydroxy-3-methylpiperidin-1-yl)propan-1-one
CID 114679261
2-(2-ethylazepan-1-yl)-1-piperazin-1-ylpropan-1-one
CID 104689975
2-(2-ethylpiperidin-1-yl)propanoic acid
CID 20985444
2-[cyclopentyl(ethyl)amino]-1-(2,4-dichlorophenyl)propan-1-one
CID 43796309

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-2-(2-ethylazepan-1-yl)propan-1-one?
The IUPAC name of 1-(2,4-dichlorophenyl)-2-(2-ethylazepan-1-yl)propan-1-one (CID 104690675) is 1-(2,4-dichlorophenyl)-2-(2-ethylazepan-1-yl)propan-1-one.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-2-(2-ethylazepan-1-yl)propan-1-one?
The canonical SMILES for 1-(2,4-dichlorophenyl)-2-(2-ethylazepan-1-yl)propan-1-one is CCC1CCCCCN1C(C)C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichlorophenyl)-2-(2-ethylazepan-1-yl)propan-1-one?
The InChIKey is UTNJVMNEFJWIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23Cl2NO/c1-3-14-7-5-4-6-10-20(14)12(2)17(21)15-9-8-13(18)11-16(15)19/h8-9,11-12,14H,3-7,10H2,1-2H3.
What are the key properties of 1-(2,4-dichlorophenyl)-2-(2-ethylazepan-1-yl)propan-1-one?
1-(2,4-dichlorophenyl)-2-(2-ethylazepan-1-yl)propan-1-one has a molecular weight of 328.28 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-2-(2-ethylazepan-1-yl)propan-1-one is sourced from PubChem (CID 104690675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).