phenyl 4-methyl-1,4-diazepane-1-carboxylate

C13H18N2O2 — CID 60637805

IUPACphenyl 4-methyl-1,4-diazepane-1-carboxylate
SMILESCN1CCCN(C(=O)Oc2ccccc2)CC1
InChIInChI=1S/C13H18N2O2/c1-14-8-5-9-15(11-10-14)13(16)17-12-6-3-2-4-7-12/h2-4,6-7H,5,8-11H2,1H3
InChIKeySAMPRPZUHVVJFX-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.82
Rot. Bonds1

About phenyl 4-methyl-1,4-diazepane-1-carboxylate

phenyl 4-methyl-1,4-diazepane-1-carboxylate (PubChem CID 60637805) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is phenyl 4-methyl-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namephenyl 4-methyl-1,4-diazepane-1-carboxylate
PubChem CID60637805
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Namephenyl 4-methyl-1,4-diazepane-1-carboxylate
SMILESCN1CCCN(C(=O)Oc2ccccc2)CC1
InChIInChI=1S/C13H18N2O2/c1-14-8-5-9-15(11-10-14)13(16)17-12-6-3-2-4-7-12/h2-4,6-7H,5,8-11H2,1H3
InChIKeySAMPRPZUHVVJFX-UHFFFAOYSA-N
XLogP1.82
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-methoxyphenyl) 4-methyl-1,4-diazepane-1-carboxylate
CID 89421681
phenyl 4-phenyl-1,4-diazepane-1-carboxylate
CID 110873802
(4-phenoxyphenyl) pyrrolidine-1-carboxylate
CID 54080617
phenyl 4-(2-aminoethyl)-1,4-diazepane-1-carboxylate
CID 43252389
phenyl 4-(cyclobutanecarbonyl)-1,4-diazepane-1-carboxylate
CID 110799294
phenyl 4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepane-1-carboxylate
CID 110809201
(3-methylphenyl) 4-methylpiperazine-1-carboxylate
CID 127542806
phenyl 4-propanoylpiperazine-1-carboxylate
CID 46228295
phenyl 4-tert-butylpiperazine-1-carboxylate
CID 61068784
phenyl 4-(2-hydroxybenzoyl)piperazine-1-carboxylate
CID 108568141
phenyl 4-cyclopentylpiperazine-1-carboxylate
CID 60745355
phenyl 4-(2-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 110799321

Frequently Asked Questions

What is the IUPAC name of phenyl 4-methyl-1,4-diazepane-1-carboxylate?
The IUPAC name of phenyl 4-methyl-1,4-diazepane-1-carboxylate (CID 60637805) is phenyl 4-methyl-1,4-diazepane-1-carboxylate.
What is the SMILES notation for phenyl 4-methyl-1,4-diazepane-1-carboxylate?
The canonical SMILES for phenyl 4-methyl-1,4-diazepane-1-carboxylate is CN1CCCN(C(=O)Oc2ccccc2)CC1.
What is the InChIKey of phenyl 4-methyl-1,4-diazepane-1-carboxylate?
The InChIKey is SAMPRPZUHVVJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-14-8-5-9-15(11-10-14)13(16)17-12-6-3-2-4-7-12/h2-4,6-7H,5,8-11H2,1H3.
What are the key properties of phenyl 4-methyl-1,4-diazepane-1-carboxylate?
phenyl 4-methyl-1,4-diazepane-1-carboxylate has a molecular weight of 234.30 g/mol, XLogP of 1.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-methyl-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 60637805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).