1,2-bis(3,4-dimethoxyphenyl)-3-(dimethylamino)propan-1-one

C21H27NO5 — CID 10981602

IUPAC1,2-bis(3,4-dimethoxyphenyl)-3-(dimethylamino)propan-1-one
SMILESCOc1ccc(C(=O)C(CN(C)C)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C21H27NO5/c1-22(2)13-16(14-7-9-17(24-3)19(11-14)26-5)21(23)15-8-10-18(25-4)20(12-15)27-6/h7-12,16H,13H2,1-6H3
InChIKeyNUKXFISFWAQJDA-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.25
Rot. Bonds9

About 1,2-bis(3,4-dimethoxyphenyl)-3-(dimethylamino)propan-1-one

1,2-bis(3,4-dimethoxyphenyl)-3-(dimethylamino)propan-1-one (PubChem CID 10981602) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is 1,2-bis(3,4-dimethoxyphenyl)-3-(dimethylamino)propan-1-one.

Molecular Properties

Compound Name1,2-bis(3,4-dimethoxyphenyl)-3-(dimethylamino)propan-1-one
PubChem CID10981602
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Name1,2-bis(3,4-dimethoxyphenyl)-3-(dimethylamino)propan-1-one
SMILESCOc1ccc(C(=O)C(CN(C)C)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C21H27NO5/c1-22(2)13-16(14-7-9-17(24-3)19(11-14)26-5)21(23)15-8-10-18(25-4)20(12-15)27-6/h7-12,16H,13H2,1-6H3
InChIKeyNUKXFISFWAQJDA-UHFFFAOYSA-N
XLogP3.25
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1,2-bis(3,4-dimethoxyphenyl)pent-4-en-1-one
CID 10871981
1,2-bis(3,4-dimethoxyphenyl)pent-4-en-1-one
CID 11035669
1,2-bis(4-hydroxy-3-methoxyphenyl)butan-1-one
CID 162941342
(1S)-1-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethanol
CID 40574216
3-amino-2-(3,4-dimethoxyphenyl)-1-phenylpropan-1-one
CID 174884025
1-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
CID 26422
2-chloro-2-(3,4-dimethoxyphenyl)-N,N-dimethylethanamine
CID 82214956
(2S)-1-(3,4-dimethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)pent-4-en-1-one
CID 100985396
4-[2-(dimethylamino)-1-phenylethoxy]-3-methoxybenzoic acid
CID 121407546
sodium 4-[(1R)-2-(dimethylamino)-1-phenylethoxy]-3-methoxybenzoate
CID 140821135
N-(2,2-dimethoxyethyl)-3,4-dimethoxy-N-methylbenzamide
CID 3340367
2-bromo-1-(3,4-dimethoxyphenyl)-2-fluoroethanone
CID 57154420

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(3,4-dimethoxyphenyl)-3-(dimethylamino)propan-1-one?
The IUPAC name of 1,2-bis(3,4-dimethoxyphenyl)-3-(dimethylamino)propan-1-one (CID 10981602) is 1,2-bis(3,4-dimethoxyphenyl)-3-(dimethylamino)propan-1-one.
What is the SMILES notation for 1,2-bis(3,4-dimethoxyphenyl)-3-(dimethylamino)propan-1-one?
The canonical SMILES for 1,2-bis(3,4-dimethoxyphenyl)-3-(dimethylamino)propan-1-one is COc1ccc(C(=O)C(CN(C)C)c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of 1,2-bis(3,4-dimethoxyphenyl)-3-(dimethylamino)propan-1-one?
The InChIKey is NUKXFISFWAQJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5/c1-22(2)13-16(14-7-9-17(24-3)19(11-14)26-5)21(23)15-8-10-18(25-4)20(12-15)27-6/h7-12,16H,13H2,1-6H3.
What are the key properties of 1,2-bis(3,4-dimethoxyphenyl)-3-(dimethylamino)propan-1-one?
1,2-bis(3,4-dimethoxyphenyl)-3-(dimethylamino)propan-1-one has a molecular weight of 373.45 g/mol, XLogP of 3.25, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(3,4-dimethoxyphenyl)-3-(dimethylamino)propan-1-one is sourced from PubChem (CID 10981602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).