1-(3,4-dichlorophenyl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanone;hydrochloride

C14H17Cl3N2O — CID 44789159

IUPAC1-(3,4-dichlorophenyl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanone;hydrochloride
SMILESCl.O=C(CNC1=NCCCCC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H16Cl2N2O.ClH/c15-11-6-5-10(8-12(11)16)13(19)9-18-14-4-2-1-3-7-17-14;/h5-6,8H,1-4,7,9H2,(H,17,18);1H
InChIKeyLACMXIYCZBBPHN-UHFFFAOYSA-N
MW335.66 g/mol
LogP4.16
Rot. Bonds3

About 1-(3,4-dichlorophenyl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanone;hydrochloride

1-(3,4-dichlorophenyl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanone;hydrochloride (PubChem CID 44789159) has the molecular formula C14H17Cl3N2O and a molecular weight of 335.66 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanone;hydrochloride.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanone;hydrochloride
PubChem CID44789159
Molecular FormulaC14H17Cl3N2O
Molecular Weight335.66 g/mol
Exact Mass334.04
IUPAC Name1-(3,4-dichlorophenyl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanone;hydrochloride
SMILESCl.O=C(CNC1=NCCCCC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H16Cl2N2O.ClH/c15-11-6-5-10(8-12(11)16)13(19)9-18-14-4-2-1-3-7-17-14;/h5-6,8H,1-4,7,9H2,(H,17,18);1H
InChIKeyLACMXIYCZBBPHN-UHFFFAOYSA-N
XLogP4.16
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.66
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanone;hydrochloride?
The IUPAC name of 1-(3,4-dichlorophenyl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanone;hydrochloride (CID 44789159) is 1-(3,4-dichlorophenyl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanone;hydrochloride.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanone;hydrochloride?
The canonical SMILES for 1-(3,4-dichlorophenyl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanone;hydrochloride is Cl.O=C(CNC1=NCCCCC1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanone;hydrochloride?
The InChIKey is LACMXIYCZBBPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N2O.ClH/c15-11-6-5-10(8-12(11)16)13(19)9-18-14-4-2-1-3-7-17-14;/h5-6,8H,1-4,7,9H2,(H,17,18);1H.
What are the key properties of 1-(3,4-dichlorophenyl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanone;hydrochloride?
1-(3,4-dichlorophenyl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanone;hydrochloride has a molecular weight of 335.66 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanone;hydrochloride is sourced from PubChem (CID 44789159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).