benzyl 2,4-dimethyl-1,4-diazepane-1-carboxylate

C15H22N2O2 — CID 130581143

IUPACbenzyl 2,4-dimethyl-1,4-diazepane-1-carboxylate
SMILESCC1CN(C)CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C15H22N2O2/c1-13-11-16(2)9-6-10-17(13)15(18)19-12-14-7-4-3-5-8-14/h3-5,7-8,13H,6,9-12H2,1-2H3
InChIKeyHAMSBSFJFJOBPU-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.35
Rot. Bonds2

About benzyl 2,4-dimethyl-1,4-diazepane-1-carboxylate

benzyl 2,4-dimethyl-1,4-diazepane-1-carboxylate (PubChem CID 130581143) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is benzyl 2,4-dimethyl-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2,4-dimethyl-1,4-diazepane-1-carboxylate
PubChem CID130581143
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Namebenzyl 2,4-dimethyl-1,4-diazepane-1-carboxylate
SMILESCC1CN(C)CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C15H22N2O2/c1-13-11-16(2)9-6-10-17(13)15(18)19-12-14-7-4-3-5-8-14/h3-5,7-8,13H,6,9-12H2,1-2H3
InChIKeyHAMSBSFJFJOBPU-UHFFFAOYSA-N
XLogP2.35
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 2,4-dimethylpiperazine-1-carboxylate
CID 110707785
1-O-benzyl 4-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 86686409
benzyl 2,4-dimethylazepane-1-carboxylate
CID 118248110
benzyl 4-ethyl-2-methylpiperazine-1-carboxylate
CID 71023009
benzyl (2S)-4-ethyl-2-methylpiperazine-1-carboxylate
CID 71023012
4-O-benzyl 1-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 102341805
benzyl 4-hydroxy-2-methylazepane-1-carboxylate
CID 118230323
benzyl 3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxylate
CID 130159978
benzyl (2S)-4-(2-chloroacetyl)-2-methylpiperazine-1-carboxylate
CID 96554961
benzyl (2S,3R)-3-amino-2-methylpiperidine-1-carboxylate
CID 67432326
benzyl 5-hydroxy-2-methylazepane-1-carboxylate
CID 166141672
benzyl 4-bromo-2-methylpiperidine-1-carboxylate
CID 119029057

Frequently Asked Questions

What is the IUPAC name of benzyl 2,4-dimethyl-1,4-diazepane-1-carboxylate?
The IUPAC name of benzyl 2,4-dimethyl-1,4-diazepane-1-carboxylate (CID 130581143) is benzyl 2,4-dimethyl-1,4-diazepane-1-carboxylate.
What is the SMILES notation for benzyl 2,4-dimethyl-1,4-diazepane-1-carboxylate?
The canonical SMILES for benzyl 2,4-dimethyl-1,4-diazepane-1-carboxylate is CC1CN(C)CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2,4-dimethyl-1,4-diazepane-1-carboxylate?
The InChIKey is HAMSBSFJFJOBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-13-11-16(2)9-6-10-17(13)15(18)19-12-14-7-4-3-5-8-14/h3-5,7-8,13H,6,9-12H2,1-2H3.
What are the key properties of benzyl 2,4-dimethyl-1,4-diazepane-1-carboxylate?
benzyl 2,4-dimethyl-1,4-diazepane-1-carboxylate has a molecular weight of 262.35 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,4-dimethyl-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 130581143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).