3-(4-methyl-1,4-diazepan-1-yl)propyl 2-hydroxy-2,2-diphenylacetate

C23H30N2O3 — CID 134109617

IUPAC3-(4-methyl-1,4-diazepan-1-yl)propyl 2-hydroxy-2,2-diphenylacetate
SMILESCN1CCCN(CCCOC(=O)C(O)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C23H30N2O3/c1-24-14-8-15-25(18-17-24)16-9-19-28-22(26)23(27,20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-7,10-13,27H,8-9,14-19H2,1H3
InChIKeyJYBKIWIHEGZXLQ-UHFFFAOYSA-N
MW382.50 g/mol
LogP2.49
Rot. Bonds7

About 3-(4-methyl-1,4-diazepan-1-yl)propyl 2-hydroxy-2,2-diphenylacetate

3-(4-methyl-1,4-diazepan-1-yl)propyl 2-hydroxy-2,2-diphenylacetate (PubChem CID 134109617) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is 3-(4-methyl-1,4-diazepan-1-yl)propyl 2-hydroxy-2,2-diphenylacetate.

Molecular Properties

Compound Name3-(4-methyl-1,4-diazepan-1-yl)propyl 2-hydroxy-2,2-diphenylacetate
PubChem CID134109617
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name3-(4-methyl-1,4-diazepan-1-yl)propyl 2-hydroxy-2,2-diphenylacetate
SMILESCN1CCCN(CCCOC(=O)C(O)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C23H30N2O3/c1-24-14-8-15-25(18-17-24)16-9-19-28-22(26)23(27,20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-7,10-13,27H,8-9,14-19H2,1H3
InChIKeyJYBKIWIHEGZXLQ-UHFFFAOYSA-N
XLogP2.49
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylpiperazin-1-yl)propyl 2-hydroxy-2-(2-methylphenyl)-2-phenylacetate
CID 134094564
2-(4-methylpiperazin-1-yl)ethyl 2-(3-chlorophenyl)-2-hydroxy-2-phenylacetate;dihydrochloride
CID 134123095
2-(2-piperidin-1-ylethoxy)ethyl 2-ethyl-2-phenylbutanoate
CID 68613442
3-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl 2-hydroxy-2,2-diphenylacetate
CID 12853577
3-[4-(3-benzoyloxypropyl)piperazin-1-yl]propyl benzoate
CID 50896875
2-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]benzoic acid
CID 43532589
2-[2-chloroethyl(methyl)amino]ethyl 2-hydroxy-2,2-diphenylacetate
CID 6453495
3-(4-methylpiperazin-1-yl)propyl 2-(1-hydroxycyclopentyl)-2-phenylacetate;dihydrochloride
CID 134119198
2-methyl-3-(4-methylpiperazin-1-yl)-2-phenylpropanoic acid
CID 62270100
2-(1,3-dioxo-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl)ethyl 2-hydroxy-2,2-diphenylacetate
CID 9499124
tert-butyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl]-dimethylazanium
CID 3096626
4-(4-methyl-1,4-diazepan-1-yl)butanamide
CID 175411586

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-1,4-diazepan-1-yl)propyl 2-hydroxy-2,2-diphenylacetate?
The IUPAC name of 3-(4-methyl-1,4-diazepan-1-yl)propyl 2-hydroxy-2,2-diphenylacetate (CID 134109617) is 3-(4-methyl-1,4-diazepan-1-yl)propyl 2-hydroxy-2,2-diphenylacetate.
What is the SMILES notation for 3-(4-methyl-1,4-diazepan-1-yl)propyl 2-hydroxy-2,2-diphenylacetate?
The canonical SMILES for 3-(4-methyl-1,4-diazepan-1-yl)propyl 2-hydroxy-2,2-diphenylacetate is CN1CCCN(CCCOC(=O)C(O)(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 3-(4-methyl-1,4-diazepan-1-yl)propyl 2-hydroxy-2,2-diphenylacetate?
The InChIKey is JYBKIWIHEGZXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-24-14-8-15-25(18-17-24)16-9-19-28-22(26)23(27,20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-7,10-13,27H,8-9,14-19H2,1H3.
What are the key properties of 3-(4-methyl-1,4-diazepan-1-yl)propyl 2-hydroxy-2,2-diphenylacetate?
3-(4-methyl-1,4-diazepan-1-yl)propyl 2-hydroxy-2,2-diphenylacetate has a molecular weight of 382.50 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-1,4-diazepan-1-yl)propyl 2-hydroxy-2,2-diphenylacetate is sourced from PubChem (CID 134109617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).