methyl 2-(1,4-diazepan-1-yl)-3-methyl-2-phenylbutanoate

C17H26N2O2 — CID 60994107

IUPACmethyl 2-(1,4-diazepan-1-yl)-3-methyl-2-phenylbutanoate
SMILESCOC(=O)C(c1ccccc1)(C(C)C)N1CCCNCC1
InChIInChI=1S/C17H26N2O2/c1-14(2)17(16(20)21-3,15-8-5-4-6-9-15)19-12-7-10-18-11-13-19/h4-6,8-9,14,18H,7,10-13H2,1-3H3
InChIKeyFCGSCCUEFGVCGL-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.01
Rot. Bonds4

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

methyl 2-(1,4-diazepan-1-yl)-3-methyl-2-phenylbutanoate (PubChem CID 60994107) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is methyl 2-(1,4-diazepan-1-yl)-3-methyl-2-phenylbutanoate.

Molecular Properties

Compound Namemethyl 2-(1,4-diazepan-1-yl)-3-methyl-2-phenylbutanoate
PubChem CID60994107
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Namemethyl 2-(1,4-diazepan-1-yl)-3-methyl-2-phenylbutanoate
SMILESCOC(=O)C(c1ccccc1)(C(C)C)N1CCCNCC1
InChIInChI=1S/C17H26N2O2/c1-14(2)17(16(20)21-3,15-8-5-4-6-9-15)19-12-7-10-18-11-13-19/h4-6,8-9,14,18H,7,10-13H2,1-3H3
InChIKeyFCGSCCUEFGVCGL-UHFFFAOYSA-N
XLogP2.01
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-(1,4-diazepan-1-yl)-3-methyl-2-phenylbutanoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 2-(1,4-diazepan-1-yl)-2,3-dimethylbutanoate
CID 62488796
ethyl 2-(1,4-diazepan-1-yl)-2-phenylpropanoate
CID 60992972
methyl 2-(1,4-diazepan-1-yl)-2-pyridin-2-ylpropanoate
CID 54890200
methyl 2,2-diphenyl-2-pyrrolidin-1-ylacetate
CID 90989848
dimethyl 2-phenyl-2-propan-2-ylpropanedioate
CID 142728088
methyl 2-(2-chlorophenyl)-2-piperazin-1-ylpropanoate
CID 54895358
1-trityl-1,5,10-triazacyclotetradecane
CID 101161183
3-cyclopentyl-1-(1,4-diazepan-1-yl)-1-hydroxy-1-phenylpropan-2-one
CID 90818144
methyl 3-methyl-2-phenyl-2-silylbutanoate
CID 174683838
1-tritylpiperazine
CID 11472931
methyl 2-cyano-3-methyl-2-phenylbutanoate
CID 141339587
methyl 2-(4-methylphenyl)-2-piperazin-1-ylbutanoate
CID 61001766

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,4-diazepan-1-yl)-3-methyl-2-phenylbutanoate?
The IUPAC name of methyl 2-(1,4-diazepan-1-yl)-3-methyl-2-phenylbutanoate (CID 60994107) is methyl 2-(1,4-diazepan-1-yl)-3-methyl-2-phenylbutanoate.
What is the SMILES notation for methyl 2-(1,4-diazepan-1-yl)-3-methyl-2-phenylbutanoate?
The canonical SMILES for methyl 2-(1,4-diazepan-1-yl)-3-methyl-2-phenylbutanoate is COC(=O)C(c1ccccc1)(C(C)C)N1CCCNCC1.
What is the InChIKey of methyl 2-(1,4-diazepan-1-yl)-3-methyl-2-phenylbutanoate?
The InChIKey is FCGSCCUEFGVCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-14(2)17(16(20)21-3,15-8-5-4-6-9-15)19-12-7-10-18-11-13-19/h4-6,8-9,14,18H,7,10-13H2,1-3H3.
What are the key properties of methyl 2-(1,4-diazepan-1-yl)-3-methyl-2-phenylbutanoate?
methyl 2-(1,4-diazepan-1-yl)-3-methyl-2-phenylbutanoate has a molecular weight of 290.41 g/mol, XLogP of 2.01, 4 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)-3-methyl-2-phenylbutanoate is sourced from PubChem (CID 60994107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).