1-(4-chlorophenyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]ethanone

C18H20ClNO3 — CID 110823596

IUPAC1-(4-chlorophenyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]ethanone
SMILESCOc1ccc(CCNCC(=O)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C18H20ClNO3/c1-22-17-8-3-13(11-18(17)23-2)9-10-20-12-16(21)14-4-6-15(19)7-5-14/h3-8,11,20H,9-10,12H2,1-2H3
InChIKeyHTHNSYLRTRBNDC-UHFFFAOYSA-N
MW333.82 g/mol
LogP3.37
Rot. Bonds8

About 1-(4-chlorophenyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]ethanone

1-(4-chlorophenyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]ethanone (PubChem CID 110823596) has the molecular formula C18H20ClNO3 and a molecular weight of 333.82 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]ethanone
PubChem CID110823596
Molecular FormulaC18H20ClNO3
Molecular Weight333.82 g/mol
Exact Mass333.11
IUPAC Name1-(4-chlorophenyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]ethanone
SMILESCOc1ccc(CCNCC(=O)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C18H20ClNO3/c1-22-17-8-3-13(11-18(17)23-2)9-10-20-12-16(21)14-4-6-15(19)7-5-14/h3-8,11,20H,9-10,12H2,1-2H3
InChIKeyHTHNSYLRTRBNDC-UHFFFAOYSA-N
XLogP3.37
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-2-[2-(4-methoxyphenyl)ethylamino]ethanone
CID 82104490
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]ethanone
CID 110823931
1-[2-(4-chlorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108891453
2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(2-methoxyphenyl)ethanone
CID 70619100
2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110824061
2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-en-1-amine
CID 60689859
2-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-iodoiminoacetamide
CID 154039597
N-[3-(4-chlorophenyl)propyl]-N'-[2-(3,4-dimethoxyphenyl)ethyl]pentane-1,5-diamine
CID 44522466
tert-butyl 2-[2-(3,4-dimethoxyphenyl)ethylamino]acetate
CID 14036483
4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]benzoic acid
CID 3713118
methyl 2-[2-(4-chlorophenyl)ethylamino]acetate
CID 54033204
3-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpropanamide
CID 110298822

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]ethanone (CID 110823596) is 1-(4-chlorophenyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]ethanone is COc1ccc(CCNCC(=O)c2ccc(Cl)cc2)cc1OC.
What is the InChIKey of 1-(4-chlorophenyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]ethanone?
The InChIKey is HTHNSYLRTRBNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO3/c1-22-17-8-3-13(11-18(17)23-2)9-10-20-12-16(21)14-4-6-15(19)7-5-14/h3-8,11,20H,9-10,12H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]ethanone?
1-(4-chlorophenyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]ethanone has a molecular weight of 333.82 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]ethanone is sourced from PubChem (CID 110823596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).