2-(3,4-dichlorophenyl)-N-methyl-N-[(5S,6S)-6-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetamide;hydrochloride

C24H29Cl3N2O — CID 45265421

IUPAC2-(3,4-dichlorophenyl)-N-methyl-N-[(5S,6S)-6-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetamide;hydrochloride
SMILESCN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1c2ccccc2CCC[C@@H]1N1CCCC1.Cl
InChIInChI=1S/C24H28Cl2N2O.ClH/c1-27(23(29)16-17-11-12-20(25)21(26)15-17)24-19-9-3-2-7-18(19)8-6-10-22(24)28-13-4-5-14-28;/h2-3,7,9,11-12,15,22,24H,4-6,8,10,13-14,16H2,1H3;1H/t22-,24-;/m0./s1
InChIKeyBYYUDLUMSDPMLS-XYOGLKKJSA-N
MW467.87 g/mol
LogP5.96
Rot. Bonds4

About 2-(3,4-dichlorophenyl)-N-methyl-N-[(5S,6S)-6-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetamide;hydrochloride

2-(3,4-dichlorophenyl)-N-methyl-N-[(5S,6S)-6-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetamide;hydrochloride (PubChem CID 45265421) has the molecular formula C24H29Cl3N2O and a molecular weight of 467.87 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-methyl-N-[(5S,6S)-6-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-N-methyl-N-[(5S,6S)-6-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetamide;hydrochloride
PubChem CID45265421
Molecular FormulaC24H29Cl3N2O
Molecular Weight467.87 g/mol
Exact Mass466.13
IUPAC Name2-(3,4-dichlorophenyl)-N-methyl-N-[(5S,6S)-6-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetamide;hydrochloride
SMILESCN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1c2ccccc2CCC[C@@H]1N1CCCC1.Cl
InChIInChI=1S/C24H28Cl2N2O.ClH/c1-27(23(29)16-17-11-12-20(25)21(26)15-17)24-19-9-3-2-7-18(19)8-6-10-22(24)28-13-4-5-14-28;/h2-3,7,9,11-12,15,22,24H,4-6,8,10,13-14,16H2,1H3;1H/t22-,24-;/m0./s1
InChIKeyBYYUDLUMSDPMLS-XYOGLKKJSA-N
XLogP5.96
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.87
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-N-methyl-N-[(5S,6S)-6-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetamide;hydrochloride?
The IUPAC name of 2-(3,4-dichlorophenyl)-N-methyl-N-[(5S,6S)-6-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetamide;hydrochloride (CID 45265421) is 2-(3,4-dichlorophenyl)-N-methyl-N-[(5S,6S)-6-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetamide;hydrochloride.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-N-methyl-N-[(5S,6S)-6-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetamide;hydrochloride?
The canonical SMILES for 2-(3,4-dichlorophenyl)-N-methyl-N-[(5S,6S)-6-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetamide;hydrochloride is CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1c2ccccc2CCC[C@@H]1N1CCCC1.Cl.
What is the InChIKey of 2-(3,4-dichlorophenyl)-N-methyl-N-[(5S,6S)-6-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetamide;hydrochloride?
The InChIKey is BYYUDLUMSDPMLS-XYOGLKKJSA-N. The full InChI is InChI=1S/C24H28Cl2N2O.ClH/c1-27(23(29)16-17-11-12-20(25)21(26)15-17)24-19-9-3-2-7-18(19)8-6-10-22(24)28-13-4-5-14-28;/h2-3,7,9,11-12,15,22,24H,4-6,8,10,13-14,16H2,1H3;1H/t22-,24-;/m0./s1.
What are the key properties of 2-(3,4-dichlorophenyl)-N-methyl-N-[(5S,6S)-6-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetamide;hydrochloride?
2-(3,4-dichlorophenyl)-N-methyl-N-[(5S,6S)-6-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetamide;hydrochloride has a molecular weight of 467.87 g/mol, XLogP of 5.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-N-methyl-N-[(5S,6S)-6-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetamide;hydrochloride is sourced from PubChem (CID 45265421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).