1-[1-(4-chlorophenyl)ethyl]-3-propyl-1,4-diazepane-2,5-dione

C16H21ClN2O2 — CID 64965449

IUPAC1-[1-(4-chlorophenyl)ethyl]-3-propyl-1,4-diazepane-2,5-dione
SMILESCCCC1NC(=O)CCN(C(C)c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C16H21ClN2O2/c1-3-4-14-16(21)19(10-9-15(20)18-14)11(2)12-5-7-13(17)8-6-12/h5-8,11,14H,3-4,9-10H2,1-2H3,(H,18,20)
InChIKeySRUNTRJRXLJQAK-UHFFFAOYSA-N
MW308.81 g/mol
LogP2.92
Rot. Bonds4

About 1-[1-(4-chlorophenyl)ethyl]-3-propyl-1,4-diazepane-2,5-dione

1-[1-(4-chlorophenyl)ethyl]-3-propyl-1,4-diazepane-2,5-dione (PubChem CID 64965449) has the molecular formula C16H21ClN2O2 and a molecular weight of 308.81 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)ethyl]-3-propyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)ethyl]-3-propyl-1,4-diazepane-2,5-dione
PubChem CID64965449
Molecular FormulaC16H21ClN2O2
Molecular Weight308.81 g/mol
Exact Mass308.13
IUPAC Name1-[1-(4-chlorophenyl)ethyl]-3-propyl-1,4-diazepane-2,5-dione
SMILESCCCC1NC(=O)CCN(C(C)c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C16H21ClN2O2/c1-3-4-14-16(21)19(10-9-15(20)18-14)11(2)12-5-7-13(17)8-6-12/h5-8,11,14H,3-4,9-10H2,1-2H3,(H,18,20)
InChIKeySRUNTRJRXLJQAK-UHFFFAOYSA-N
XLogP2.92
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(5-chlorothiophen-2-yl)ethyl]-3-propyl-1,4-diazepane-2,5-dione
CID 64964807
1-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-propyl-1,4-diazepane-2,5-dione
CID 64967902
1-(1-methoxypropan-2-yl)-3-propyl-1,4-diazepane-2,5-dione
CID 64956632
1-[(4-chlorophenyl)methyl]-3-propylpiperazine-2,5-dione
CID 64880938
1-hex-5-yn-3-yl-3-propyl-1,4-diazepane-2,5-dione
CID 113478318
1-[1-(4-chlorophenyl)ethyl]-5-propyl-1,3-diazinane-2,4,6-trione
CID 115947305
1-(4-chlorophenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
CID 64961189
3-butan-2-yl-1-[(4-chlorophenyl)methyl]-1,4-diazepane-2,5-dione
CID 64883147
1-[(2,3-dichlorophenyl)methyl]-3-propyl-1,4-diazepane-2,5-dione
CID 107310600
1-[1-(5-methylfuran-2-yl)ethyl]-3-propylpiperazine-2,5-dione
CID 64965650
(5S)-3-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-5-propylimidazolidine-2,4-dione
CID 9172270
1-(2-methyl-3-methylsulfanylpropyl)-3-propyl-1,4-diazepane-2,5-dione
CID 64972018

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)ethyl]-3-propyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-[1-(4-chlorophenyl)ethyl]-3-propyl-1,4-diazepane-2,5-dione (CID 64965449) is 1-[1-(4-chlorophenyl)ethyl]-3-propyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-[1-(4-chlorophenyl)ethyl]-3-propyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-[1-(4-chlorophenyl)ethyl]-3-propyl-1,4-diazepane-2,5-dione is CCCC1NC(=O)CCN(C(C)c2ccc(Cl)cc2)C1=O.
What is the InChIKey of 1-[1-(4-chlorophenyl)ethyl]-3-propyl-1,4-diazepane-2,5-dione?
The InChIKey is SRUNTRJRXLJQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O2/c1-3-4-14-16(21)19(10-9-15(20)18-14)11(2)12-5-7-13(17)8-6-12/h5-8,11,14H,3-4,9-10H2,1-2H3,(H,18,20).
What are the key properties of 1-[1-(4-chlorophenyl)ethyl]-3-propyl-1,4-diazepane-2,5-dione?
1-[1-(4-chlorophenyl)ethyl]-3-propyl-1,4-diazepane-2,5-dione has a molecular weight of 308.81 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)ethyl]-3-propyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64965449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).