1-(3,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one;1,1-diethoxy-N,N-dimethylmethanamine

C18H28Cl2N2O3 — CID 67706352

IUPAC1-(3,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one;1,1-diethoxy-N,N-dimethylmethanamine
SMILESCCOC(OCC)N(C)C.CN(C)C=CC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H11Cl2NO.C7H17NO2/c1-14(2)6-5-11(15)8-3-4-9(12)10(13)7-8;1-5-9-7(8(3)4)10-6-2/h3-7H,1-2H3;7H,5-6H2,1-4H3
InChIKeyIJQNROTXPXWVCT-UHFFFAOYSA-N
MW391.34 g/mol
LogP4.16
Rot. Bonds8

About 1-(3,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one;1,1-diethoxy-N,N-dimethylmethanamine

1-(3,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one;1,1-diethoxy-N,N-dimethylmethanamine (PubChem CID 67706352) has the molecular formula C18H28Cl2N2O3 and a molecular weight of 391.34 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one;1,1-diethoxy-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one;1,1-diethoxy-N,N-dimethylmethanamine
PubChem CID67706352
Molecular FormulaC18H28Cl2N2O3
Molecular Weight391.34 g/mol
Exact Mass390.15
IUPAC Name1-(3,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one;1,1-diethoxy-N,N-dimethylmethanamine
SMILESCCOC(OCC)N(C)C.CN(C)C=CC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H11Cl2NO.C7H17NO2/c1-14(2)6-5-11(15)8-3-4-9(12)10(13)7-8;1-5-9-7(8(3)4)10-6-2/h3-7H,1-2H3;7H,5-6H2,1-4H3
InChIKeyIJQNROTXPXWVCT-UHFFFAOYSA-N
XLogP4.16
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.34
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1,1-diethoxy-N,N-dimethylmethanamine;3-(dimethylamino)-1-(3-nitrophenyl)prop-2-en-1-one
CID 67706358
1-(3,4-dichlorophenyl)-2,2-diethoxyethanone
CID 79495539
N-[2-chloro-5-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]acetamide
CID 23160556
(Z)-3-(dimethylamino)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 19616589
3-(dimethylamino)-1-(4-ethyl-3-methoxyphenyl)prop-2-en-1-one
CID 91007742
(E)-1-(3,4-dimethoxyphenyl)-3-(dimethylamino)prop-2-en-1-one
CID 1481362
(E)-4-(3,4-dichlorophenyl)-4-oxobut-2-enoic acid
CID 6172511
(E)-1-(3,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one
CID 63706116
1-(3,4-dichlorophenyl)hexa-2,4-dien-1-one
CID 123362586
3,4-dichloro-N-[cyano(ethoxy)methyl]benzamide
CID 131860579
(E)-3-(dimethylamino)-1-(2,4,5-trichlorophenyl)prop-2-en-1-one
CID 155970268
(E)-3-(dimethylamino)-1-(4-propoxyphenyl)prop-2-en-1-one
CID 20764033

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one;1,1-diethoxy-N,N-dimethylmethanamine?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one;1,1-diethoxy-N,N-dimethylmethanamine (CID 67706352) is 1-(3,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one;1,1-diethoxy-N,N-dimethylmethanamine.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one;1,1-diethoxy-N,N-dimethylmethanamine?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one;1,1-diethoxy-N,N-dimethylmethanamine is CCOC(OCC)N(C)C.CN(C)C=CC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one;1,1-diethoxy-N,N-dimethylmethanamine?
The InChIKey is IJQNROTXPXWVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2NO.C7H17NO2/c1-14(2)6-5-11(15)8-3-4-9(12)10(13)7-8;1-5-9-7(8(3)4)10-6-2/h3-7H,1-2H3;7H,5-6H2,1-4H3.
What are the key properties of 1-(3,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one;1,1-diethoxy-N,N-dimethylmethanamine?
1-(3,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one;1,1-diethoxy-N,N-dimethylmethanamine has a molecular weight of 391.34 g/mol, XLogP of 4.16, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one;1,1-diethoxy-N,N-dimethylmethanamine is sourced from PubChem (CID 67706352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).