methyl 2-(1,4-diazepan-1-yl)-2-(3,4-dimethylphenyl)acetate

C16H24N2O2 — CID 60993819

IUPACmethyl 2-(1,4-diazepan-1-yl)-2-(3,4-dimethylphenyl)acetate
SMILESCOC(=O)C(c1ccc(C)c(C)c1)N1CCCNCC1
InChIInChI=1S/C16H24N2O2/c1-12-5-6-14(11-13(12)2)15(16(19)20-3)18-9-4-7-17-8-10-18/h5-6,11,15,17H,4,7-10H2,1-3H3
InChIKeyLTUQWBZXZRRBKV-UHFFFAOYSA-N
MW276.38 g/mol
LogP1.81
Rot. Bonds3

About methyl 2-(1,4-diazepan-1-yl)-2-(3,4-dimethylphenyl)acetate

methyl 2-(1,4-diazepan-1-yl)-2-(3,4-dimethylphenyl)acetate (PubChem CID 60993819) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is methyl 2-(1,4-diazepan-1-yl)-2-(3,4-dimethylphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(1,4-diazepan-1-yl)-2-(3,4-dimethylphenyl)acetate
PubChem CID60993819
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Namemethyl 2-(1,4-diazepan-1-yl)-2-(3,4-dimethylphenyl)acetate
SMILESCOC(=O)C(c1ccc(C)c(C)c1)N1CCCNCC1
InChIInChI=1S/C16H24N2O2/c1-12-5-6-14(11-13(12)2)15(16(19)20-3)18-9-4-7-17-8-10-18/h5-6,11,15,17H,4,7-10H2,1-3H3
InChIKeyLTUQWBZXZRRBKV-UHFFFAOYSA-N
XLogP1.81
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(4-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate
CID 54890533
methyl 2-(3-bromo-4-fluorophenyl)-2-(1,4-diazepan-1-yl)acetate
CID 60994255
methyl (2R)-2-(4-chlorophenyl)-2-piperazin-1-ylacetate
CID 28819369
methyl 2-(3-hydroxyphenyl)-2-piperazin-1-ylacetate
CID 54894645
2-(4-methoxy-3-methylphenyl)-2-piperazin-1-ylacetic acid
CID 55039331
2-(3-chloro-4-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetamide
CID 65026244
ethyl 2-(4-bromophenyl)-2-(1,4-diazepan-1-yl)acetate
CID 60992975
methyl 2-(2-bromo-5-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate
CID 66158233
2-(3-chloro-4-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetic acid
CID 65026467
methyl 2-naphthalen-2-yl-2-pyrrolidin-1-ylacetate
CID 116860560
methyl 2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylacetate
CID 116860526
methyl 2-(3-bromophenyl)-2-piperidin-1-ylacetate
CID 116860463

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,4-diazepan-1-yl)-2-(3,4-dimethylphenyl)acetate?
The IUPAC name of methyl 2-(1,4-diazepan-1-yl)-2-(3,4-dimethylphenyl)acetate (CID 60993819) is methyl 2-(1,4-diazepan-1-yl)-2-(3,4-dimethylphenyl)acetate.
What is the SMILES notation for methyl 2-(1,4-diazepan-1-yl)-2-(3,4-dimethylphenyl)acetate?
The canonical SMILES for methyl 2-(1,4-diazepan-1-yl)-2-(3,4-dimethylphenyl)acetate is COC(=O)C(c1ccc(C)c(C)c1)N1CCCNCC1.
What is the InChIKey of methyl 2-(1,4-diazepan-1-yl)-2-(3,4-dimethylphenyl)acetate?
The InChIKey is LTUQWBZXZRRBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-12-5-6-14(11-13(12)2)15(16(19)20-3)18-9-4-7-17-8-10-18/h5-6,11,15,17H,4,7-10H2,1-3H3.
What are the key properties of methyl 2-(1,4-diazepan-1-yl)-2-(3,4-dimethylphenyl)acetate?
methyl 2-(1,4-diazepan-1-yl)-2-(3,4-dimethylphenyl)acetate has a molecular weight of 276.38 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,4-diazepan-1-yl)-2-(3,4-dimethylphenyl)acetate is sourced from PubChem (CID 60993819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).