7-(3,4-dichlorophenyl)-4-piperidin-4-yl-1,4-diazepane-2,5-dione;hydrochloride

C16H20Cl3N3O2 — CID 75365673

IUPAC7-(3,4-dichlorophenyl)-4-piperidin-4-yl-1,4-diazepane-2,5-dione;hydrochloride
SMILESCl.O=C1CN(C2CCNCC2)C(=O)CC(c2ccc(Cl)c(Cl)c2)N1
InChIInChI=1S/C16H19Cl2N3O2.ClH/c17-12-2-1-10(7-13(12)18)14-8-16(23)21(9-15(22)20-14)11-3-5-19-6-4-11;/h1-2,7,11,14,19H,3-6,8-9H2,(H,20,22);1H
InChIKeyUJGZWVQYSIFOAP-UHFFFAOYSA-N
MW392.71 g/mol
LogP2.56
Rot. Bonds2

About 7-(3,4-dichlorophenyl)-4-piperidin-4-yl-1,4-diazepane-2,5-dione;hydrochloride

7-(3,4-dichlorophenyl)-4-piperidin-4-yl-1,4-diazepane-2,5-dione;hydrochloride (PubChem CID 75365673) has the molecular formula C16H20Cl3N3O2 and a molecular weight of 392.71 g/mol. Its IUPAC name is 7-(3,4-dichlorophenyl)-4-piperidin-4-yl-1,4-diazepane-2,5-dione;hydrochloride.

Molecular Properties

Compound Name7-(3,4-dichlorophenyl)-4-piperidin-4-yl-1,4-diazepane-2,5-dione;hydrochloride
PubChem CID75365673
Molecular FormulaC16H20Cl3N3O2
Molecular Weight392.71 g/mol
Exact Mass391.06
IUPAC Name7-(3,4-dichlorophenyl)-4-piperidin-4-yl-1,4-diazepane-2,5-dione;hydrochloride
SMILESCl.O=C1CN(C2CCNCC2)C(=O)CC(c2ccc(Cl)c(Cl)c2)N1
InChIInChI=1S/C16H19Cl2N3O2.ClH/c17-12-2-1-10(7-13(12)18)14-8-16(23)21(9-15(22)20-14)11-3-5-19-6-4-11;/h1-2,7,11,14,19H,3-6,8-9H2,(H,20,22);1H
InChIKeyUJGZWVQYSIFOAP-UHFFFAOYSA-N
XLogP2.56
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.71
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Dnk 333
CID 9939040
Uamc00039
CID 11232124
1-{1-[2-(3,4-Dichloro-phenyl)-acetyl]-piperidin-2-ylmethyl}-pyrrolidin-3-one
CID 9891527
(threo)2-(3,4-Dichloro-phenyl)-1-[2-(1-dimethylamino-ethyl)-piperidin-1-yl]-ethanone(HCl)
CID 14810989
N-[(E,2S)-1-(3,4-dichlorophenyl)-5-oxo-5-[[(3R)-2-oxoazepan-3-yl]amino]pent-3-en-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 11734825
2-(3,4-dichlorophenyl)-1-[(2S)-2-[(dimethylamino)methyl]piperidin-1-yl]ethanone
CID 14810952
(2S,4S)-4-(4-chlorobenzylamino)-2-amino-1-(piperidin-1-yl)pentan-1-one
CID 16046127
N-((1S)-3-(4-(2-(3,4-dichlorophenyl)-N-ethylacetamido)piperidin-1-yl)-1-phenylbutyl)cyclobutanecarboxamide
CID 44590586
(2R)-N-(azepan-4-yl)-3-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)acetyl]amino]propanamide
CID 56663268
3-acetamido-N-[(2,3-dichlorophenyl)methyl]-N-methyl-3-phenylpropanamide
CID 4880322
N-[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl]cyclohexanecarboxamide
CID 4884539
(S)-2-Amino-4-(4-chloro-benzylamino)-1-(2-methyl-piperidin-1-yl)-butan-1-one
CID 11359214

Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dichlorophenyl)-4-piperidin-4-yl-1,4-diazepane-2,5-dione;hydrochloride?
The IUPAC name of 7-(3,4-dichlorophenyl)-4-piperidin-4-yl-1,4-diazepane-2,5-dione;hydrochloride (CID 75365673) is 7-(3,4-dichlorophenyl)-4-piperidin-4-yl-1,4-diazepane-2,5-dione;hydrochloride.
What is the SMILES notation for 7-(3,4-dichlorophenyl)-4-piperidin-4-yl-1,4-diazepane-2,5-dione;hydrochloride?
The canonical SMILES for 7-(3,4-dichlorophenyl)-4-piperidin-4-yl-1,4-diazepane-2,5-dione;hydrochloride is Cl.O=C1CN(C2CCNCC2)C(=O)CC(c2ccc(Cl)c(Cl)c2)N1.
What is the InChIKey of 7-(3,4-dichlorophenyl)-4-piperidin-4-yl-1,4-diazepane-2,5-dione;hydrochloride?
The InChIKey is UJGZWVQYSIFOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2N3O2.ClH/c17-12-2-1-10(7-13(12)18)14-8-16(23)21(9-15(22)20-14)11-3-5-19-6-4-11;/h1-2,7,11,14,19H,3-6,8-9H2,(H,20,22);1H.
What are the key properties of 7-(3,4-dichlorophenyl)-4-piperidin-4-yl-1,4-diazepane-2,5-dione;hydrochloride?
7-(3,4-dichlorophenyl)-4-piperidin-4-yl-1,4-diazepane-2,5-dione;hydrochloride has a molecular weight of 392.71 g/mol, XLogP of 2.56, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dichlorophenyl)-4-piperidin-4-yl-1,4-diazepane-2,5-dione;hydrochloride is sourced from PubChem (CID 75365673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).