2-methylpropyl 6-hydroxy-3-oxo-4-(2-phenylethyl)-1,4-diazepane-1-carboxylate

C18H26N2O4 — CID 118738679

IUPAC2-methylpropyl 6-hydroxy-3-oxo-4-(2-phenylethyl)-1,4-diazepane-1-carboxylate
SMILESCC(C)COC(=O)N1CC(=O)N(CCc2ccccc2)CC(O)C1
InChIInChI=1S/C18H26N2O4/c1-14(2)13-24-18(23)20-11-16(21)10-19(17(22)12-20)9-8-15-6-4-3-5-7-15/h3-7,14,16,21H,8-13H2,1-2H3
InChIKeyXSUGQPRIZYZXKP-UHFFFAOYSA-N
MW334.42 g/mol
LogP1.53
Rot. Bonds5

About 2-methylpropyl 6-hydroxy-3-oxo-4-(2-phenylethyl)-1,4-diazepane-1-carboxylate

2-methylpropyl 6-hydroxy-3-oxo-4-(2-phenylethyl)-1,4-diazepane-1-carboxylate (PubChem CID 118738679) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-methylpropyl 6-hydroxy-3-oxo-4-(2-phenylethyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 6-hydroxy-3-oxo-4-(2-phenylethyl)-1,4-diazepane-1-carboxylate
PubChem CID118738679
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name2-methylpropyl 6-hydroxy-3-oxo-4-(2-phenylethyl)-1,4-diazepane-1-carboxylate
SMILESCC(C)COC(=O)N1CC(=O)N(CCc2ccccc2)CC(O)C1
InChIInChI=1S/C18H26N2O4/c1-14(2)13-24-18(23)20-11-16(21)10-19(17(22)12-20)9-8-15-6-4-3-5-7-15/h3-7,14,16,21H,8-13H2,1-2H3
InChIKeyXSUGQPRIZYZXKP-UHFFFAOYSA-N
XLogP1.53
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 6-hydroxy-3-oxo-4-(2-phenylethyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of 2-methylpropyl 6-hydroxy-3-oxo-4-(2-phenylethyl)-1,4-diazepane-1-carboxylate (CID 118738679) is 2-methylpropyl 6-hydroxy-3-oxo-4-(2-phenylethyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 6-hydroxy-3-oxo-4-(2-phenylethyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for 2-methylpropyl 6-hydroxy-3-oxo-4-(2-phenylethyl)-1,4-diazepane-1-carboxylate is CC(C)COC(=O)N1CC(=O)N(CCc2ccccc2)CC(O)C1.
What is the InChIKey of 2-methylpropyl 6-hydroxy-3-oxo-4-(2-phenylethyl)-1,4-diazepane-1-carboxylate?
The InChIKey is XSUGQPRIZYZXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-14(2)13-24-18(23)20-11-16(21)10-19(17(22)12-20)9-8-15-6-4-3-5-7-15/h3-7,14,16,21H,8-13H2,1-2H3.
What are the key properties of 2-methylpropyl 6-hydroxy-3-oxo-4-(2-phenylethyl)-1,4-diazepane-1-carboxylate?
2-methylpropyl 6-hydroxy-3-oxo-4-(2-phenylethyl)-1,4-diazepane-1-carboxylate has a molecular weight of 334.42 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 6-hydroxy-3-oxo-4-(2-phenylethyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 118738679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).