2-(3,4-dichlorophenyl)-1-[3-(2-iminopentyl)thiomorpholin-4-yl]ethanone;hydrochloride

C17H23Cl3N2OS — CID 174269194

IUPAC2-(3,4-dichlorophenyl)-1-[3-(2-iminopentyl)thiomorpholin-4-yl]ethanone;hydrochloride
SMILESCl.[H]/N=C(\CCC)CC1CSCCN1C(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H22Cl2N2OS.ClH/c1-2-3-13(20)10-14-11-23-7-6-21(14)17(22)9-12-4-5-15(18)16(19)8-12;/h4-5,8,14,20H,2-3,6-7,9-11H2,1H3;1H/b20-13+;
InChIKeyHOOJCBYKZWCYEB-UNUAAEKOSA-N
MW409.81 g/mol
LogP5.11
Rot. Bonds6

About 2-(3,4-dichlorophenyl)-1-[3-(2-iminopentyl)thiomorpholin-4-yl]ethanone;hydrochloride

2-(3,4-dichlorophenyl)-1-[3-(2-iminopentyl)thiomorpholin-4-yl]ethanone;hydrochloride (PubChem CID 174269194) has the molecular formula C17H23Cl3N2OS and a molecular weight of 409.81 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-[3-(2-iminopentyl)thiomorpholin-4-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-[3-(2-iminopentyl)thiomorpholin-4-yl]ethanone;hydrochloride
PubChem CID174269194
Molecular FormulaC17H23Cl3N2OS
Molecular Weight409.81 g/mol
Exact Mass408.06
IUPAC Name2-(3,4-dichlorophenyl)-1-[3-(2-iminopentyl)thiomorpholin-4-yl]ethanone;hydrochloride
SMILESCl.[H]/N=C(\CCC)CC1CSCCN1C(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H22Cl2N2OS.ClH/c1-2-3-13(20)10-14-11-23-7-6-21(14)17(22)9-12-4-5-15(18)16(19)8-12;/h4-5,8,14,20H,2-3,6-7,9-11H2,1H3;1H/b20-13+;
InChIKeyHOOJCBYKZWCYEB-UNUAAEKOSA-N
XLogP5.11
TPSA44.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.81
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(threo)2-(3,4-Dichloro-phenyl)-1-[2-(1-dimethylamino-ethyl)-piperidin-1-yl]-ethanone(HCl)
CID 14810989
2-(3,4-dichlorophenyl)-1-[(2S)-2-[(dimethylamino)methyl]piperidin-1-yl]ethanone
CID 14810952
2-(3,4-Dichloro-phenyl)-1-(2-dimethylaminomethyl-piperidin-1-yl)-ethanone
CID 14810949
2-(3,4-Dichloro-phenyl)-1-(7-pyrrolidin-1-ylmethyl-1,4-dithia-8-aza-spiro[4.5]dec-8-yl)-ethanone
CID 15123251
N-butyl-2-[[6-[(3,4-dichlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 135819543
2-(3,4-Dichloro-phenyl)-1-(2-diethylaminomethyl-piperidin-1-yl)-ethanone(HCl)
CID 14810954
2-(3,4-Dichloro-phenyl)-N-methyl-N-(2-methyl-1-piperidin-1-ylmethyl-propyl)-acetamide
CID 15130827
1-{3-[(3,4-Dichlorobenzyl)thio]propanoyl}piperidine-4-carboxamide
CID 6462495
2-(3,4-dichlorophenyl)-N-[(2S)-1-(2,5-dihydropyrrol-1-yl)-4-methylsulfanylbutan-2-yl]-N-methylacetamide
CID 44313433
2-(3,4-Dichlorophenyl)-1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone
CID 15730161
2-(3,4-dichlorophenyl)-N-methyl-N-(1-methylsulfonylpropan-2-yl)acetamide
CID 53602056
3-(3,4-Dichlorophenyl)-1-(4-(isobutylsulfonyl)piperidin-1-yl)propan-1-one
CID 76148457

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-[3-(2-iminopentyl)thiomorpholin-4-yl]ethanone;hydrochloride?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-[3-(2-iminopentyl)thiomorpholin-4-yl]ethanone;hydrochloride (CID 174269194) is 2-(3,4-dichlorophenyl)-1-[3-(2-iminopentyl)thiomorpholin-4-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-[3-(2-iminopentyl)thiomorpholin-4-yl]ethanone;hydrochloride?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-[3-(2-iminopentyl)thiomorpholin-4-yl]ethanone;hydrochloride is Cl.[H]/N=C(\CCC)CC1CSCCN1C(=O)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-[3-(2-iminopentyl)thiomorpholin-4-yl]ethanone;hydrochloride?
The InChIKey is HOOJCBYKZWCYEB-UNUAAEKOSA-N. The full InChI is InChI=1S/C17H22Cl2N2OS.ClH/c1-2-3-13(20)10-14-11-23-7-6-21(14)17(22)9-12-4-5-15(18)16(19)8-12;/h4-5,8,14,20H,2-3,6-7,9-11H2,1H3;1H/b20-13+;.
What are the key properties of 2-(3,4-dichlorophenyl)-1-[3-(2-iminopentyl)thiomorpholin-4-yl]ethanone;hydrochloride?
2-(3,4-dichlorophenyl)-1-[3-(2-iminopentyl)thiomorpholin-4-yl]ethanone;hydrochloride has a molecular weight of 409.81 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-1-[3-(2-iminopentyl)thiomorpholin-4-yl]ethanone;hydrochloride is sourced from PubChem (CID 174269194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).