methyl 3-[2-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]propanoate

C16H23ClN2O2 — CID 67626362

IUPACmethyl 3-[2-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]propanoate
SMILESCOC(=O)CCN1CCCNCC1Cc1ccc(Cl)cc1
InChIInChI=1S/C16H23ClN2O2/c1-21-16(20)7-10-19-9-2-8-18-12-15(19)11-13-3-5-14(17)6-4-13/h3-6,15,18H,2,7-12H2,1H3
InChIKeyQCUKZAPXMCDIIA-UHFFFAOYSA-N
MW310.82 g/mol
LogP2.11
Rot. Bonds5

About methyl 3-[2-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]propanoate

methyl 3-[2-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]propanoate (PubChem CID 67626362) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.82 g/mol. Its IUPAC name is methyl 3-[2-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]propanoate
PubChem CID67626362
Molecular FormulaC16H23ClN2O2
Molecular Weight310.82 g/mol
Exact Mass310.14
IUPAC Namemethyl 3-[2-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]propanoate
SMILESCOC(=O)CCN1CCCNCC1Cc1ccc(Cl)cc1
InChIInChI=1S/C16H23ClN2O2/c1-21-16(20)7-10-19-9-2-8-18-12-15(19)11-13-3-5-14(17)6-4-13/h3-6,15,18H,2,7-12H2,1H3
InChIKeyQCUKZAPXMCDIIA-UHFFFAOYSA-N
XLogP2.11
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.82
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[2-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]propanoate?
The IUPAC name of methyl 3-[2-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]propanoate (CID 67626362) is methyl 3-[2-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]propanoate.
What is the SMILES notation for methyl 3-[2-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]propanoate?
The canonical SMILES for methyl 3-[2-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]propanoate is COC(=O)CCN1CCCNCC1Cc1ccc(Cl)cc1.
What is the InChIKey of methyl 3-[2-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]propanoate?
The InChIKey is QCUKZAPXMCDIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2/c1-21-16(20)7-10-19-9-2-8-18-12-15(19)11-13-3-5-14(17)6-4-13/h3-6,15,18H,2,7-12H2,1H3.
What are the key properties of methyl 3-[2-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]propanoate?
methyl 3-[2-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]propanoate has a molecular weight of 310.82 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]propanoate is sourced from PubChem (CID 67626362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).