2-(3,4-dichlorophenyl)-1-[(3R,5S)-3,5-dimethyl-1,4-diazepan-1-yl]ethanone

C15H20Cl2N2O — CID 143445652

IUPAC2-(3,4-dichlorophenyl)-1-[(3R,5S)-3,5-dimethyl-1,4-diazepan-1-yl]ethanone
SMILESC[C@@H]1CN(C(=O)Cc2ccc(Cl)c(Cl)c2)CC[C@H](C)N1
InChIInChI=1S/C15H20Cl2N2O/c1-10-5-6-19(9-11(2)18-10)15(20)8-12-3-4-13(16)14(17)7-12/h3-4,7,10-11,18H,5-6,8-9H2,1-2H3/t10-,11+/m0/s1
InChIKeyUZTYGSWUXBYCLD-WDEREUQCSA-N
MW315.24 g/mol
LogP3.13
Rot. Bonds2

About 2-(3,4-dichlorophenyl)-1-[(3R,5S)-3,5-dimethyl-1,4-diazepan-1-yl]ethanone

2-(3,4-dichlorophenyl)-1-[(3R,5S)-3,5-dimethyl-1,4-diazepan-1-yl]ethanone (PubChem CID 143445652) has the molecular formula C15H20Cl2N2O and a molecular weight of 315.24 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-[(3R,5S)-3,5-dimethyl-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-[(3R,5S)-3,5-dimethyl-1,4-diazepan-1-yl]ethanone
PubChem CID143445652
Molecular FormulaC15H20Cl2N2O
Molecular Weight315.24 g/mol
Exact Mass314.10
IUPAC Name2-(3,4-dichlorophenyl)-1-[(3R,5S)-3,5-dimethyl-1,4-diazepan-1-yl]ethanone
SMILESC[C@@H]1CN(C(=O)Cc2ccc(Cl)c(Cl)c2)CC[C@H](C)N1
InChIInChI=1S/C15H20Cl2N2O/c1-10-5-6-19(9-11(2)18-10)15(20)8-12-3-4-13(16)14(17)7-12/h3-4,7,10-11,18H,5-6,8-9H2,1-2H3/t10-,11+/m0/s1
InChIKeyUZTYGSWUXBYCLD-WDEREUQCSA-N
XLogP3.13
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.24
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(3,4-dichlorophenyl)-1-[(3R,5S)-3,5-dimethyl-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

2-(3,4-dichlorophenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride
CID 120995158
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 55146937
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 95365649
2-(3,4-dichlorophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119562541
1-[2-(3,4-dichlorophenyl)acetyl]piperidine-4-carbonitrile
CID 49064702
2-(3,4-dichlorophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119562540
1-(4-acetylpiperazin-1-yl)-2-(3,4-dichlorophenyl)ethanone
CID 112763003
2-(3,4-dichlorophenyl)-1-pyrrolidin-1-ylethanone
CID 10422618
2-(3,4-dichlorophenyl)-1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]ethanone
CID 133128631
(3S)-1-[2-(3,4-dichlorophenyl)acetyl]piperidine-3-carboxamide
CID 94164959
2-(3,4-dichlorophenyl)-1-(3-ethoxypiperidin-1-yl)ethanone
CID 47735745
1-(azepan-1-yl)-2-(3,4-dichlorophenyl)ethanone
CID 60629303

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-[(3R,5S)-3,5-dimethyl-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-[(3R,5S)-3,5-dimethyl-1,4-diazepan-1-yl]ethanone (CID 143445652) is 2-(3,4-dichlorophenyl)-1-[(3R,5S)-3,5-dimethyl-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-[(3R,5S)-3,5-dimethyl-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-[(3R,5S)-3,5-dimethyl-1,4-diazepan-1-yl]ethanone is C[C@@H]1CN(C(=O)Cc2ccc(Cl)c(Cl)c2)CC[C@H](C)N1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-[(3R,5S)-3,5-dimethyl-1,4-diazepan-1-yl]ethanone?
The InChIKey is UZTYGSWUXBYCLD-WDEREUQCSA-N. The full InChI is InChI=1S/C15H20Cl2N2O/c1-10-5-6-19(9-11(2)18-10)15(20)8-12-3-4-13(16)14(17)7-12/h3-4,7,10-11,18H,5-6,8-9H2,1-2H3/t10-,11+/m0/s1.
What are the key properties of 2-(3,4-dichlorophenyl)-1-[(3R,5S)-3,5-dimethyl-1,4-diazepan-1-yl]ethanone?
2-(3,4-dichlorophenyl)-1-[(3R,5S)-3,5-dimethyl-1,4-diazepan-1-yl]ethanone has a molecular weight of 315.24 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-1-[(3R,5S)-3,5-dimethyl-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 143445652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).