1-[(2,3-dichlorophenyl)methyl]-3-propyl-1,4-diazepane-2,5-dione

C15H18Cl2N2O2 — CID 107310600

IUPAC1-[(2,3-dichlorophenyl)methyl]-3-propyl-1,4-diazepane-2,5-dione
SMILESCCCC1NC(=O)CCN(Cc2cccc(Cl)c2Cl)C1=O
InChIInChI=1S/C15H18Cl2N2O2/c1-2-4-12-15(21)19(8-7-13(20)18-12)9-10-5-3-6-11(16)14(10)17/h3,5-6,12H,2,4,7-9H2,1H3,(H,18,20)
InChIKeySRGTYRMLCVUVCE-UHFFFAOYSA-N
MW329.23 g/mol
LogP3.01
Rot. Bonds4

About 1-[(2,3-dichlorophenyl)methyl]-3-propyl-1,4-diazepane-2,5-dione

1-[(2,3-dichlorophenyl)methyl]-3-propyl-1,4-diazepane-2,5-dione (PubChem CID 107310600) has the molecular formula C15H18Cl2N2O2 and a molecular weight of 329.23 g/mol. Its IUPAC name is 1-[(2,3-dichlorophenyl)methyl]-3-propyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-[(2,3-dichlorophenyl)methyl]-3-propyl-1,4-diazepane-2,5-dione
PubChem CID107310600
Molecular FormulaC15H18Cl2N2O2
Molecular Weight329.23 g/mol
Exact Mass328.07
IUPAC Name1-[(2,3-dichlorophenyl)methyl]-3-propyl-1,4-diazepane-2,5-dione
SMILESCCCC1NC(=O)CCN(Cc2cccc(Cl)c2Cl)C1=O
InChIInChI=1S/C15H18Cl2N2O2/c1-2-4-12-15(21)19(8-7-13(20)18-12)9-10-5-3-6-11(16)14(10)17/h3,5-6,12H,2,4,7-9H2,1H3,(H,18,20)
InChIKeySRGTYRMLCVUVCE-UHFFFAOYSA-N
XLogP3.01
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-ethylphenyl)methyl]-3-propyl-1,4-diazepane-2,5-dione
CID 64973008
1-[(2-chlorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione
CID 64882159
1-[(2-chloro-6-fluorophenyl)methyl]-3-propylpiperazine-2,5-dione
CID 64880744
1-[(2,3-dichlorophenyl)methyl]-3-ethyl-7-methyl-1,4-diazepane-2,5-dione
CID 107310601
1-[(2-methoxyphenyl)methyl]-3-propylpiperazine-2,5-dione
CID 64878854
3-propyl-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-2,5-dione
CID 64965898
1-[(2-methylphenyl)methyl]-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
CID 64883946
1-[2-(3-fluorophenyl)ethyl]-3-propyl-1,4-diazepane-2,5-dione
CID 64961025
3-propyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione
CID 64881850
1-(2-chlorophenyl)-3-propylpiperazine-2,5-dione
CID 64962555
3-cyclopropyl-1-[(2-ethylphenyl)methyl]-1,4-diazepane-2,5-dione
CID 64973634
1-[(3-bromo-5-fluorophenyl)methyl]-3-propyl-1,4-diazepane-2,5-dione
CID 79697961

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dichlorophenyl)methyl]-3-propyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-[(2,3-dichlorophenyl)methyl]-3-propyl-1,4-diazepane-2,5-dione (CID 107310600) is 1-[(2,3-dichlorophenyl)methyl]-3-propyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-[(2,3-dichlorophenyl)methyl]-3-propyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-[(2,3-dichlorophenyl)methyl]-3-propyl-1,4-diazepane-2,5-dione is CCCC1NC(=O)CCN(Cc2cccc(Cl)c2Cl)C1=O.
What is the InChIKey of 1-[(2,3-dichlorophenyl)methyl]-3-propyl-1,4-diazepane-2,5-dione?
The InChIKey is SRGTYRMLCVUVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2N2O2/c1-2-4-12-15(21)19(8-7-13(20)18-12)9-10-5-3-6-11(16)14(10)17/h3,5-6,12H,2,4,7-9H2,1H3,(H,18,20).
What are the key properties of 1-[(2,3-dichlorophenyl)methyl]-3-propyl-1,4-diazepane-2,5-dione?
1-[(2,3-dichlorophenyl)methyl]-3-propyl-1,4-diazepane-2,5-dione has a molecular weight of 329.23 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dichlorophenyl)methyl]-3-propyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 107310600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).