1-[4-[bis(2-ethoxyethyl)amino]-3-chlorophenyl]ethanone

C16H24ClNO3 — CID 82938130

IUPAC1-[4-[bis(2-ethoxyethyl)amino]-3-chlorophenyl]ethanone
SMILESCCOCCN(CCOCC)c1ccc(C(C)=O)cc1Cl
InChIInChI=1S/C16H24ClNO3/c1-4-20-10-8-18(9-11-21-5-2)16-7-6-14(13(3)19)12-15(16)17/h6-7,12H,4-5,8-11H2,1-3H3
InChIKeyZFKBGZQCEUYWPJ-UHFFFAOYSA-N
MW313.83 g/mol
LogP3.42
Rot. Bonds10

About 1-[4-[bis(2-ethoxyethyl)amino]-3-chlorophenyl]ethanone

1-[4-[bis(2-ethoxyethyl)amino]-3-chlorophenyl]ethanone (PubChem CID 82938130) has the molecular formula C16H24ClNO3 and a molecular weight of 313.83 g/mol. Its IUPAC name is 1-[4-[bis(2-ethoxyethyl)amino]-3-chlorophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[bis(2-ethoxyethyl)amino]-3-chlorophenyl]ethanone
PubChem CID82938130
Molecular FormulaC16H24ClNO3
Molecular Weight313.83 g/mol
Exact Mass313.14
IUPAC Name1-[4-[bis(2-ethoxyethyl)amino]-3-chlorophenyl]ethanone
SMILESCCOCCN(CCOCC)c1ccc(C(C)=O)cc1Cl
InChIInChI=1S/C16H24ClNO3/c1-4-20-10-8-18(9-11-21-5-2)16-7-6-14(13(3)19)12-15(16)17/h6-7,12H,4-5,8-11H2,1-3H3
InChIKeyZFKBGZQCEUYWPJ-UHFFFAOYSA-N
XLogP3.42
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 53.42
H-Bond Donors ≤ 50
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-[2-ethoxyethyl(ethyl)amino]-3-fluorophenyl]ethanone
CID 63697407
1-[2-[bis(2-ethoxyethyl)amino]-4-pyridinyl]ethanone
CID 82950852
1-[3-chloro-4-[cyclopropylmethyl(propyl)amino]phenyl]ethanone
CID 62909830
1-[3-chloro-4-[ethyl(2-methylbutyl)amino]phenyl]ethanone
CID 79477850
4-(bromomethyl)-2-chloro-N-(2-ethoxyethyl)-N-ethylaniline
CID 107083639
3-chloro-N-(2-ethoxyethyl)-N-ethyl-4-hydroxybenzamide
CID 63692359
1-(4-acetyl-2-chlorophenoxy)butan-2-one
CID 99578755
1-[4-(N-butylanilino)-3-chlorophenyl]ethanone
CID 64584427
3-chloro-4-[2-(dimethylamino)ethyl-propylamino]benzoic acid
CID 63088812
2-chloro-N-(2-ethoxyethyl)-N-ethyl-4-[1-(methylamino)ethyl]aniline
CID 63697573
3-chloro-4-[2-methoxyethyl(2-methylpropyl)amino]benzoic acid
CID 63088651
1-[3-bromo-4-[ethyl(2-methoxyethyl)amino]phenyl]ethanone
CID 62908123

Frequently Asked Questions

What is the IUPAC name of 1-[4-[bis(2-ethoxyethyl)amino]-3-chlorophenyl]ethanone?
The IUPAC name of 1-[4-[bis(2-ethoxyethyl)amino]-3-chlorophenyl]ethanone (CID 82938130) is 1-[4-[bis(2-ethoxyethyl)amino]-3-chlorophenyl]ethanone.
What is the SMILES notation for 1-[4-[bis(2-ethoxyethyl)amino]-3-chlorophenyl]ethanone?
The canonical SMILES for 1-[4-[bis(2-ethoxyethyl)amino]-3-chlorophenyl]ethanone is CCOCCN(CCOCC)c1ccc(C(C)=O)cc1Cl.
What is the InChIKey of 1-[4-[bis(2-ethoxyethyl)amino]-3-chlorophenyl]ethanone?
The InChIKey is ZFKBGZQCEUYWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO3/c1-4-20-10-8-18(9-11-21-5-2)16-7-6-14(13(3)19)12-15(16)17/h6-7,12H,4-5,8-11H2,1-3H3.
What are the key properties of 1-[4-[bis(2-ethoxyethyl)amino]-3-chlorophenyl]ethanone?
1-[4-[bis(2-ethoxyethyl)amino]-3-chlorophenyl]ethanone has a molecular weight of 313.83 g/mol, XLogP of 3.42, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[bis(2-ethoxyethyl)amino]-3-chlorophenyl]ethanone is sourced from PubChem (CID 82938130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).