methyl 3-(4-methyl-1,4-diazepane-1-carbonyl)benzoate

C15H20N2O3 — CID 78884953

IUPACmethyl 3-(4-methyl-1,4-diazepane-1-carbonyl)benzoate
SMILESCOC(=O)c1cccc(C(=O)N2CCCN(C)CC2)c1
InChIInChI=1S/C15H20N2O3/c1-16-7-4-8-17(10-9-16)14(18)12-5-3-6-13(11-12)15(19)20-2/h3,5-6,11H,4,7-10H2,1-2H3
InChIKeyZDVSQXNLBFFOFP-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.25
Rot. Bonds2

About methyl 3-(4-methyl-1,4-diazepane-1-carbonyl)benzoate

methyl 3-(4-methyl-1,4-diazepane-1-carbonyl)benzoate (PubChem CID 78884953) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is methyl 3-(4-methyl-1,4-diazepane-1-carbonyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(4-methyl-1,4-diazepane-1-carbonyl)benzoate
PubChem CID78884953
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Namemethyl 3-(4-methyl-1,4-diazepane-1-carbonyl)benzoate
SMILESCOC(=O)c1cccc(C(=O)N2CCCN(C)CC2)c1
InChIInChI=1S/C15H20N2O3/c1-16-7-4-8-17(10-9-16)14(18)12-5-3-6-13(11-12)15(19)20-2/h3,5-6,11H,4,7-10H2,1-2H3
InChIKeyZDVSQXNLBFFOFP-UHFFFAOYSA-N
XLogP1.25
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(aminomethyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 28744968
methyl 3-[4-(2-cyanoethyl)piperazine-1-carbonyl]benzoate
CID 54788465
methyl 3-(3-aminopiperidine-1-carbonyl)benzoate
CID 176515174
1-[3-(azetidine-1-carbonyl)phenyl]ethanone
CID 146014974
(3,4-dihydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 103956223
(4-methoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 6467901
4-[3-(4-methylpiperazine-1-carbonyl)benzoyl]piperazine-1-carbaldehyde
CID 109053495
methyl 3-[4-[2-(benzylamino)-2-oxoethyl]-1,4-diazepane-1-carbonyl]benzoate
CID 3853869
methyl 5-methyl-1-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrrole-3-carboxylate
CID 70890130
3-(azetidine-1-carbonyl)benzoic acid
CID 127019188
CID 174584749
CID 174584749
methyl 3-[4-(aminomethyl)piperidine-1-carbonyl]benzoate
CID 176515172

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methyl-1,4-diazepane-1-carbonyl)benzoate?
The IUPAC name of methyl 3-(4-methyl-1,4-diazepane-1-carbonyl)benzoate (CID 78884953) is methyl 3-(4-methyl-1,4-diazepane-1-carbonyl)benzoate.
What is the SMILES notation for methyl 3-(4-methyl-1,4-diazepane-1-carbonyl)benzoate?
The canonical SMILES for methyl 3-(4-methyl-1,4-diazepane-1-carbonyl)benzoate is COC(=O)c1cccc(C(=O)N2CCCN(C)CC2)c1.
What is the InChIKey of methyl 3-(4-methyl-1,4-diazepane-1-carbonyl)benzoate?
The InChIKey is ZDVSQXNLBFFOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-16-7-4-8-17(10-9-16)14(18)12-5-3-6-13(11-12)15(19)20-2/h3,5-6,11H,4,7-10H2,1-2H3.
What are the key properties of methyl 3-(4-methyl-1,4-diazepane-1-carbonyl)benzoate?
methyl 3-(4-methyl-1,4-diazepane-1-carbonyl)benzoate has a molecular weight of 276.34 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methyl-1,4-diazepane-1-carbonyl)benzoate is sourced from PubChem (CID 78884953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).