2-methylpropyl 4-[4-(2-chlorophenoxy)butanoyl]-1,4-diazepane-1-carboxylate

C20H29ClN2O4 — CID 60619102

IUPAC2-methylpropyl 4-[4-(2-chlorophenoxy)butanoyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)COC(=O)N1CCCN(C(=O)CCCOc2ccccc2Cl)CC1
InChIInChI=1S/C20H29ClN2O4/c1-16(2)15-27-20(25)23-11-6-10-22(12-13-23)19(24)9-5-14-26-18-8-4-3-7-17(18)21/h3-4,7-8,16H,5-6,9-15H2,1-2H3
InChIKeyHOPGRGBJLOJILA-UHFFFAOYSA-N
MW396.92 g/mol
LogP3.83
Rot. Bonds7

About 2-methylpropyl 4-[4-(2-chlorophenoxy)butanoyl]-1,4-diazepane-1-carboxylate

2-methylpropyl 4-[4-(2-chlorophenoxy)butanoyl]-1,4-diazepane-1-carboxylate (PubChem CID 60619102) has the molecular formula C20H29ClN2O4 and a molecular weight of 396.92 g/mol. Its IUPAC name is 2-methylpropyl 4-[4-(2-chlorophenoxy)butanoyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-[4-(2-chlorophenoxy)butanoyl]-1,4-diazepane-1-carboxylate
PubChem CID60619102
Molecular FormulaC20H29ClN2O4
Molecular Weight396.92 g/mol
Exact Mass396.18
IUPAC Name2-methylpropyl 4-[4-(2-chlorophenoxy)butanoyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)COC(=O)N1CCCN(C(=O)CCCOc2ccccc2Cl)CC1
InChIInChI=1S/C20H29ClN2O4/c1-16(2)15-27-20(25)23-11-6-10-22(12-13-23)19(24)9-5-14-26-18-8-4-3-7-17(18)21/h3-4,7-8,16H,5-6,9-15H2,1-2H3
InChIKeyHOPGRGBJLOJILA-UHFFFAOYSA-N
XLogP3.83
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-methylpropyl 4-[4-(2-chlorophenoxy)butanoyl]-1,4-diazepane-1-carboxylate 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

1-[4-[4-(2-chlorophenoxy)butanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 108547062
4-(2-chlorophenoxy)-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]butan-1-one
CID 108547056
4-(2-chlorophenoxy)-1-[4-(3-methoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536281
1-[4-(1-aminoethyl)piperidin-1-yl]-4-(2-chlorophenoxy)butan-1-one
CID 119520913
4-(2-chlorophenoxy)-1-[4-(3,5-dihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108547059
2-methylpropyl 4-[4-(4-methylphenoxy)butanoyl]piperazine-1-carboxylate
CID 108569006
4-(2-chlorophenoxy)-1-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108547054
1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-4-(2-chlorophenoxy)butan-1-one
CID 108545192
ethyl 4-[4-(2-methylphenoxy)butanoyl]piperazine-1-carboxylate
CID 108569168
4-(2-chlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
CID 49316833
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(2-chlorophenoxy)butan-1-one
CID 119437699
4-(2-chlorophenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]butan-1-one
CID 110023487

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[4-(2-chlorophenoxy)butanoyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-[4-(2-chlorophenoxy)butanoyl]-1,4-diazepane-1-carboxylate (CID 60619102) is 2-methylpropyl 4-[4-(2-chlorophenoxy)butanoyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-[4-(2-chlorophenoxy)butanoyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-[4-(2-chlorophenoxy)butanoyl]-1,4-diazepane-1-carboxylate is CC(C)COC(=O)N1CCCN(C(=O)CCCOc2ccccc2Cl)CC1.
What is the InChIKey of 2-methylpropyl 4-[4-(2-chlorophenoxy)butanoyl]-1,4-diazepane-1-carboxylate?
The InChIKey is HOPGRGBJLOJILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN2O4/c1-16(2)15-27-20(25)23-11-6-10-22(12-13-23)19(24)9-5-14-26-18-8-4-3-7-17(18)21/h3-4,7-8,16H,5-6,9-15H2,1-2H3.
What are the key properties of 2-methylpropyl 4-[4-(2-chlorophenoxy)butanoyl]-1,4-diazepane-1-carboxylate?
2-methylpropyl 4-[4-(2-chlorophenoxy)butanoyl]-1,4-diazepane-1-carboxylate has a molecular weight of 396.92 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[4-(2-chlorophenoxy)butanoyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 60619102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).