methyl 2-(4-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate

C14H19ClN2O2 — CID 54890533

IUPACmethyl 2-(4-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate
SMILESCOC(=O)C(c1ccc(Cl)cc1)N1CCCNCC1
InChIInChI=1S/C14H19ClN2O2/c1-19-14(18)13(11-3-5-12(15)6-4-11)17-9-2-7-16-8-10-17/h3-6,13,16H,2,7-10H2,1H3
InChIKeyANPQSNRLJWVHGM-UHFFFAOYSA-N
MW282.77 g/mol
LogP1.85
Rot. Bonds3

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

methyl 2-(4-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate (PubChem CID 54890533) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is methyl 2-(4-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate
PubChem CID54890533
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC Namemethyl 2-(4-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate
SMILESCOC(=O)C(c1ccc(Cl)cc1)N1CCCNCC1
InChIInChI=1S/C14H19ClN2O2/c1-19-14(18)13(11-3-5-12(15)6-4-11)17-9-2-7-16-8-10-17/h3-6,13,16H,2,7-10H2,1H3
InChIKeyANPQSNRLJWVHGM-UHFFFAOYSA-N
XLogP1.85
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-2-(4-chlorophenyl)-2-piperazin-1-ylacetate
CID 28819369
methyl 2-(3-bromo-4-fluorophenyl)-2-(1,4-diazepan-1-yl)acetate
CID 60994255
methyl 2-(1,4-diazepan-1-yl)-2-(3,4-dimethylphenyl)acetate
CID 60993819
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)acetamide
CID 65026244
methyl 2-(3-chloro-5-fluorophenyl)-2-piperazin-1-ylacetate
CID 114453677
ethyl 2-(4-bromophenyl)-2-(1,4-diazepan-1-yl)acetate
CID 60992975
N-(4-chlorophenyl)-2-(4-methoxyphenyl)-2-piperazin-1-ylacetamide
CID 171716413
ethyl (2R)-2-(4-chlorophenyl)-2-pyrrolidin-1-ylacetate
CID 162420045
methyl 2-(3-hydroxyphenyl)-2-piperazin-1-ylacetate
CID 54894645
2-(3-chloro-4-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetic acid
CID 65026467
methyl 2-phenyl-2-piperidin-1-ylacetate
CID 12957460

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate?
The IUPAC name of methyl 2-(4-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate (CID 54890533) is methyl 2-(4-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate.
What is the SMILES notation for methyl 2-(4-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate?
The canonical SMILES for methyl 2-(4-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate is COC(=O)C(c1ccc(Cl)cc1)N1CCCNCC1.
What is the InChIKey of methyl 2-(4-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate?
The InChIKey is ANPQSNRLJWVHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2/c1-19-14(18)13(11-3-5-12(15)6-4-11)17-9-2-7-16-8-10-17/h3-6,13,16H,2,7-10H2,1H3.
What are the key properties of methyl 2-(4-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate?
methyl 2-(4-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate has a molecular weight of 282.77 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate is sourced from PubChem (CID 54890533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).