1-[3-[(E)-3-(2,6-dichlorophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;hydrochloride

C18H23Cl3N2O — CID 6438280

IUPAC1-[3-[(E)-3-(2,6-dichlorophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;hydrochloride
SMILESCCC(=O)N1C2CCC1CN(C/C=C/c1c(Cl)cccc1Cl)C2.Cl
InChIInChI=1S/C18H22Cl2N2O.ClH/c1-2-18(23)22-13-8-9-14(22)12-21(11-13)10-4-5-15-16(19)6-3-7-17(15)20;/h3-7,13-14H,2,8-12H2,1H3;1H/b5-4+;
InChIKeyNZTFPFVFFWEJRQ-FXRZFVDSSA-N
MW389.75 g/mol
LogP4.51
Rot. Bonds4

About 1-[3-[(E)-3-(2,6-dichlorophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;hydrochloride

1-[3-[(E)-3-(2,6-dichlorophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;hydrochloride (PubChem CID 6438280) has the molecular formula C18H23Cl3N2O and a molecular weight of 389.75 g/mol. Its IUPAC name is 1-[3-[(E)-3-(2,6-dichlorophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[3-[(E)-3-(2,6-dichlorophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;hydrochloride
PubChem CID6438280
Molecular FormulaC18H23Cl3N2O
Molecular Weight389.75 g/mol
Exact Mass388.09
IUPAC Name1-[3-[(E)-3-(2,6-dichlorophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;hydrochloride
SMILESCCC(=O)N1C2CCC1CN(C/C=C/c1c(Cl)cccc1Cl)C2.Cl
InChIInChI=1S/C18H22Cl2N2O.ClH/c1-2-18(23)22-13-8-9-14(22)12-21(11-13)10-4-5-15-16(19)6-3-7-17(15)20;/h3-7,13-14H,2,8-12H2,1H3;1H/b5-4+;
InChIKeyNZTFPFVFFWEJRQ-FXRZFVDSSA-N
XLogP4.51
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.75
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[3-[(E)-3-(2,6-dichlorophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;hydrochloride with MolForge

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Related Compounds

1-[3-[3-(3-chlorophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one
CID 10193
1-[3-[(E)-3-naphthalen-1-ylprop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one
CID 6438286
1-[3-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one
CID 100955363
1-[3-[(E)-3-(3-nitrophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one
CID 6437888
1-[3-(3-phenylprop-2-enyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]butan-1-one
CID 54472688
1-[(1S,5R)-3-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enyl]-3,9-diazabicyclo[3.3.1]nonan-9-yl]propan-1-one
CID 10738391
1-[(1S,5S)-3-[(E)-2-methyl-3-phenylprop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one
CID 98178070
1-[10-[(E)-3-(3-chlorophenyl)prop-2-enyl]-9,10-diazatricyclo[4.2.1.12,5]decan-9-yl]propan-1-one
CID 56670492
3-(2,6-dichlorophenyl)prop-2-en-1-amine
CID 76539417
(Z)-1-(2,6-dichlorophenyl)-4-methylpent-1-en-3-one
CID 92531585
1-[6-[3-(4-chlorophenyl)prop-2-enyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one
CID 72999006
1-[6-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one
CID 11536806

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(E)-3-(2,6-dichlorophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;hydrochloride?
The IUPAC name of 1-[3-[(E)-3-(2,6-dichlorophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;hydrochloride (CID 6438280) is 1-[3-[(E)-3-(2,6-dichlorophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 1-[3-[(E)-3-(2,6-dichlorophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;hydrochloride?
The canonical SMILES for 1-[3-[(E)-3-(2,6-dichlorophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;hydrochloride is CCC(=O)N1C2CCC1CN(C/C=C/c1c(Cl)cccc1Cl)C2.Cl.
What is the InChIKey of 1-[3-[(E)-3-(2,6-dichlorophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;hydrochloride?
The InChIKey is NZTFPFVFFWEJRQ-FXRZFVDSSA-N. The full InChI is InChI=1S/C18H22Cl2N2O.ClH/c1-2-18(23)22-13-8-9-14(22)12-21(11-13)10-4-5-15-16(19)6-3-7-17(15)20;/h3-7,13-14H,2,8-12H2,1H3;1H/b5-4+;.
What are the key properties of 1-[3-[(E)-3-(2,6-dichlorophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;hydrochloride?
1-[3-[(E)-3-(2,6-dichlorophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;hydrochloride has a molecular weight of 389.75 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(E)-3-(2,6-dichlorophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 6438280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).