N-[[2-[(2S)-butan-2-yl]oxy-4-methylphenyl]methyl]-5-oxo-1,4-diazepane-1-carboxamide

C18H27N3O3 — CID 124572667

IUPACN-[[2-[(2S)-butan-2-yl]oxy-4-methylphenyl]methyl]-5-oxo-1,4-diazepane-1-carboxamide
SMILESCC[C@H](C)Oc1cc(C)ccc1CNC(=O)N1CCNC(=O)CC1
InChIInChI=1S/C18H27N3O3/c1-4-14(3)24-16-11-13(2)5-6-15(16)12-20-18(23)21-9-7-17(22)19-8-10-21/h5-6,11,14H,4,7-10,12H2,1-3H3,(H,19,22)(H,20,23)/t14-/m0/s1
InChIKeyJYHXNLICZHQYQO-AWEZNQCLSA-N
MW333.43 g/mol
LogP2.20
Rot. Bonds5

About N-[[2-[(2S)-butan-2-yl]oxy-4-methylphenyl]methyl]-5-oxo-1,4-diazepane-1-carboxamide

N-[[2-[(2S)-butan-2-yl]oxy-4-methylphenyl]methyl]-5-oxo-1,4-diazepane-1-carboxamide (PubChem CID 124572667) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is N-[[2-[(2S)-butan-2-yl]oxy-4-methylphenyl]methyl]-5-oxo-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[[2-[(2S)-butan-2-yl]oxy-4-methylphenyl]methyl]-5-oxo-1,4-diazepane-1-carboxamide
PubChem CID124572667
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC NameN-[[2-[(2S)-butan-2-yl]oxy-4-methylphenyl]methyl]-5-oxo-1,4-diazepane-1-carboxamide
SMILESCC[C@H](C)Oc1cc(C)ccc1CNC(=O)N1CCNC(=O)CC1
InChIInChI=1S/C18H27N3O3/c1-4-14(3)24-16-11-13(2)5-6-15(16)12-20-18(23)21-9-7-17(22)19-8-10-21/h5-6,11,14H,4,7-10,12H2,1-3H3,(H,19,22)(H,20,23)/t14-/m0/s1
InChIKeyJYHXNLICZHQYQO-AWEZNQCLSA-N
XLogP2.20
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2S)-butan-2-yl]oxy-4-methylphenyl]methyl]-5-oxo-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[[2-[(2S)-butan-2-yl]oxy-4-methylphenyl]methyl]-5-oxo-1,4-diazepane-1-carboxamide (CID 124572667) is N-[[2-[(2S)-butan-2-yl]oxy-4-methylphenyl]methyl]-5-oxo-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[[2-[(2S)-butan-2-yl]oxy-4-methylphenyl]methyl]-5-oxo-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[[2-[(2S)-butan-2-yl]oxy-4-methylphenyl]methyl]-5-oxo-1,4-diazepane-1-carboxamide is CC[C@H](C)Oc1cc(C)ccc1CNC(=O)N1CCNC(=O)CC1.
What is the InChIKey of N-[[2-[(2S)-butan-2-yl]oxy-4-methylphenyl]methyl]-5-oxo-1,4-diazepane-1-carboxamide?
The InChIKey is JYHXNLICZHQYQO-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-4-14(3)24-16-11-13(2)5-6-15(16)12-20-18(23)21-9-7-17(22)19-8-10-21/h5-6,11,14H,4,7-10,12H2,1-3H3,(H,19,22)(H,20,23)/t14-/m0/s1.
What are the key properties of N-[[2-[(2S)-butan-2-yl]oxy-4-methylphenyl]methyl]-5-oxo-1,4-diazepane-1-carboxamide?
N-[[2-[(2S)-butan-2-yl]oxy-4-methylphenyl]methyl]-5-oxo-1,4-diazepane-1-carboxamide has a molecular weight of 333.43 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2S)-butan-2-yl]oxy-4-methylphenyl]methyl]-5-oxo-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 124572667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).