1-(3-amino-4-ethoxyphenyl)-2-[3-(diethylamino)propylamino]ethanone

C17H29N3O2 — CID 95410820

IUPAC1-(3-amino-4-ethoxyphenyl)-2-[3-(diethylamino)propylamino]ethanone
SMILESCCOc1ccc(C(=O)CNCCCN(CC)CC)cc1N
InChIInChI=1S/C17H29N3O2/c1-4-20(5-2)11-7-10-19-13-16(21)14-8-9-17(22-6-3)15(18)12-14/h8-9,12,19H,4-7,10-11,13,18H2,1-3H3
InChIKeySMBZONQWQIWBQP-UHFFFAOYSA-N
MW307.44 g/mol
LogP2.17
Rot. Bonds11

About 1-(3-amino-4-ethoxyphenyl)-2-[3-(diethylamino)propylamino]ethanone

1-(3-amino-4-ethoxyphenyl)-2-[3-(diethylamino)propylamino]ethanone (PubChem CID 95410820) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 1-(3-amino-4-ethoxyphenyl)-2-[3-(diethylamino)propylamino]ethanone.

Molecular Properties

Compound Name1-(3-amino-4-ethoxyphenyl)-2-[3-(diethylamino)propylamino]ethanone
PubChem CID95410820
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC Name1-(3-amino-4-ethoxyphenyl)-2-[3-(diethylamino)propylamino]ethanone
SMILESCCOc1ccc(C(=O)CNCCCN(CC)CC)cc1N
InChIInChI=1S/C17H29N3O2/c1-4-20(5-2)11-7-10-19-13-16(21)14-8-9-17(22-6-3)15(18)12-14/h8-9,12,19H,4-7,10-11,13,18H2,1-3H3
InChIKeySMBZONQWQIWBQP-UHFFFAOYSA-N
XLogP2.17
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-amino-4-ethoxyphenyl)-2-(3-ethoxypropylamino)ethanone
CID 82258588
1-(3-amino-4-ethoxyphenyl)-2-(2-methoxyethylamino)ethanone
CID 82258583
1-(3-amino-4-ethoxyphenyl)-2-(methylamino)ethanone
CID 82258591
1-(3-aminophenyl)-2-[3-(diethylamino)propylamino]ethanone
CID 82258278
3-amino-N-[3-(diethylamino)propyl]-4-propoxybenzamide
CID 93216760
1-(3-amino-4-methoxyphenyl)-2-(pentylamino)ethanone
CID 82258331
1-(3-amino-4-ethoxyphenyl)-2-(cyclopropylamino)ethanone
CID 82258597
1-(3,4-dimethoxyphenyl)-2-[3-(dimethylamino)propylamino]ethanone
CID 82102048
1-(3-amino-4-ethoxyphenyl)-2-(pyridin-3-ylmethylamino)ethanone
CID 82258581
3-amino-4-ethoxy-N-(2-hydroxyethyl)benzamide
CID 61093968
2-[4-(diethylamino)butylamino]-1-phenylethanone
CID 82101197
1-(3-amino-4-methylphenyl)-2-(butylamino)ethanone
CID 98014245

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-ethoxyphenyl)-2-[3-(diethylamino)propylamino]ethanone?
The IUPAC name of 1-(3-amino-4-ethoxyphenyl)-2-[3-(diethylamino)propylamino]ethanone (CID 95410820) is 1-(3-amino-4-ethoxyphenyl)-2-[3-(diethylamino)propylamino]ethanone.
What is the SMILES notation for 1-(3-amino-4-ethoxyphenyl)-2-[3-(diethylamino)propylamino]ethanone?
The canonical SMILES for 1-(3-amino-4-ethoxyphenyl)-2-[3-(diethylamino)propylamino]ethanone is CCOc1ccc(C(=O)CNCCCN(CC)CC)cc1N.
What is the InChIKey of 1-(3-amino-4-ethoxyphenyl)-2-[3-(diethylamino)propylamino]ethanone?
The InChIKey is SMBZONQWQIWBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2/c1-4-20(5-2)11-7-10-19-13-16(21)14-8-9-17(22-6-3)15(18)12-14/h8-9,12,19H,4-7,10-11,13,18H2,1-3H3.
What are the key properties of 1-(3-amino-4-ethoxyphenyl)-2-[3-(diethylamino)propylamino]ethanone?
1-(3-amino-4-ethoxyphenyl)-2-[3-(diethylamino)propylamino]ethanone has a molecular weight of 307.44 g/mol, XLogP of 2.17, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-ethoxyphenyl)-2-[3-(diethylamino)propylamino]ethanone is sourced from PubChem (CID 95410820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).