2-methylpropyl 6-hydroxy-4-[(4-methylphenyl)methyl]-3-oxo-1,4-diazepane-1-carboxylate

C18H26N2O4 — CID 118738689

IUPAC2-methylpropyl 6-hydroxy-4-[(4-methylphenyl)methyl]-3-oxo-1,4-diazepane-1-carboxylate
SMILESCc1ccc(CN2CC(O)CN(C(=O)OCC(C)C)CC2=O)cc1
InChIInChI=1S/C18H26N2O4/c1-13(2)12-24-18(23)20-10-16(21)9-19(17(22)11-20)8-15-6-4-14(3)5-7-15/h4-7,13,16,21H,8-12H2,1-3H3
InChIKeyPVMAVYPYUOEVMK-UHFFFAOYSA-N
MW334.42 g/mol
LogP1.79
Rot. Bonds4

About 2-methylpropyl 6-hydroxy-4-[(4-methylphenyl)methyl]-3-oxo-1,4-diazepane-1-carboxylate

2-methylpropyl 6-hydroxy-4-[(4-methylphenyl)methyl]-3-oxo-1,4-diazepane-1-carboxylate (PubChem CID 118738689) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-methylpropyl 6-hydroxy-4-[(4-methylphenyl)methyl]-3-oxo-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 6-hydroxy-4-[(4-methylphenyl)methyl]-3-oxo-1,4-diazepane-1-carboxylate
PubChem CID118738689
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name2-methylpropyl 6-hydroxy-4-[(4-methylphenyl)methyl]-3-oxo-1,4-diazepane-1-carboxylate
SMILESCc1ccc(CN2CC(O)CN(C(=O)OCC(C)C)CC2=O)cc1
InChIInChI=1S/C18H26N2O4/c1-13(2)12-24-18(23)20-10-16(21)9-19(17(22)11-20)8-15-6-4-14(3)5-7-15/h4-7,13,16,21H,8-12H2,1-3H3
InChIKeyPVMAVYPYUOEVMK-UHFFFAOYSA-N
XLogP1.79
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

isobutyl N-benzyl-N-[3-[benzyl(isobutoxycarbonyl)amino]-2-hydroxy-propyl]carbamate
CID 469842
1-Benzyl-4-(2-hydroxyethyl)-1,4-diazepan-5-one
CID 16060240
1-Benzyl-4-(2-methyl-1-methylol-propyl)-1,4-diazepan-5-one
CID 16746533
ethyl N-benzyl-N-[3-[benzyl(ethoxycarbonyl)amino]-2-hydroxy-propyl]carbamate
CID 469840
1-Acetyl-4-[2-fluoro-4-(trifluoromethyl)benzyl]-1,4-diazepan-6-ol
CID 70709340
{4-[N-(4-fluorobenzyl)-N-methylglycyl]-1,4-oxazepan-6-yl}methanol
CID 70758830
1-Acetyl-4-[3-fluoro-4-(trifluoromethyl)benzyl]-1,4-diazepan-6-ol
CID 70780395
1-[N-(2-fluorobenzyl)-N-methylglycyl]-4-(2-hydroxyethyl)-1,4-diazepan-6-ol
CID 74251267
4-(Cyclopropanecarbonyl)-6-hydroxy-1-[(4-methylphenyl)methyl]-1,4-diazepan-2-one
CID 118738628
6-Hydroxy-4-(3-methylbutanoyl)-1-phenethyl-1,4-diazepan-2-one
CID 118738678
2-Methylpropyl 6-hydroxy-3-oxo-4-(2-phenylethyl)-1,4-diazepane-1-carboxylate
CID 118738679
Tert-butyl 6-hydroxy-3-oxo-4-(2-phenylethyl)-1,4-diazepane-1-carboxylate
CID 118738680

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 6-hydroxy-4-[(4-methylphenyl)methyl]-3-oxo-1,4-diazepane-1-carboxylate?
The IUPAC name of 2-methylpropyl 6-hydroxy-4-[(4-methylphenyl)methyl]-3-oxo-1,4-diazepane-1-carboxylate (CID 118738689) is 2-methylpropyl 6-hydroxy-4-[(4-methylphenyl)methyl]-3-oxo-1,4-diazepane-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 6-hydroxy-4-[(4-methylphenyl)methyl]-3-oxo-1,4-diazepane-1-carboxylate?
The canonical SMILES for 2-methylpropyl 6-hydroxy-4-[(4-methylphenyl)methyl]-3-oxo-1,4-diazepane-1-carboxylate is Cc1ccc(CN2CC(O)CN(C(=O)OCC(C)C)CC2=O)cc1.
What is the InChIKey of 2-methylpropyl 6-hydroxy-4-[(4-methylphenyl)methyl]-3-oxo-1,4-diazepane-1-carboxylate?
The InChIKey is PVMAVYPYUOEVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-13(2)12-24-18(23)20-10-16(21)9-19(17(22)11-20)8-15-6-4-14(3)5-7-15/h4-7,13,16,21H,8-12H2,1-3H3.
What are the key properties of 2-methylpropyl 6-hydroxy-4-[(4-methylphenyl)methyl]-3-oxo-1,4-diazepane-1-carboxylate?
2-methylpropyl 6-hydroxy-4-[(4-methylphenyl)methyl]-3-oxo-1,4-diazepane-1-carboxylate has a molecular weight of 334.42 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 6-hydroxy-4-[(4-methylphenyl)methyl]-3-oxo-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 118738689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).