ethyl 2-(4-methyl-1,4-diazepan-1-yl)-2-phenylacetate

C16H24N2O2 — CID 103600878

IUPACethyl 2-(4-methyl-1,4-diazepan-1-yl)-2-phenylacetate
SMILESCCOC(=O)C(c1ccccc1)N1CCCN(C)CC1
InChIInChI=1S/C16H24N2O2/c1-3-20-16(19)15(14-8-5-4-6-9-14)18-11-7-10-17(2)12-13-18/h4-6,8-9,15H,3,7,10-13H2,1-2H3
InChIKeyPPMZRXQAKXAPBM-UHFFFAOYSA-N
MW276.38 g/mol
LogP1.93
Rot. Bonds4

About ethyl 2-(4-methyl-1,4-diazepan-1-yl)-2-phenylacetate

ethyl 2-(4-methyl-1,4-diazepan-1-yl)-2-phenylacetate (PubChem CID 103600878) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is ethyl 2-(4-methyl-1,4-diazepan-1-yl)-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-(4-methyl-1,4-diazepan-1-yl)-2-phenylacetate
PubChem CID103600878
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Nameethyl 2-(4-methyl-1,4-diazepan-1-yl)-2-phenylacetate
SMILESCCOC(=O)C(c1ccccc1)N1CCCN(C)CC1
InChIInChI=1S/C16H24N2O2/c1-3-20-16(19)15(14-8-5-4-6-9-14)18-11-7-10-17(2)12-13-18/h4-6,8-9,15H,3,7,10-13H2,1-2H3
InChIKeyPPMZRXQAKXAPBM-UHFFFAOYSA-N
XLogP1.93
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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(2R)-2-(4-methylpiperazin-1-yl)-2-phenyl-N-propylacetamide
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ethyl (2R)-2-(4-chlorophenyl)-2-pyrrolidin-1-ylacetate
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ethyl 2-(3-methylphenyl)-2-piperidin-1-ylacetate
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ethyl (2S)-2-phenyl-2-[(3S)-3-sulfamoylpiperidin-1-yl]acetate
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methyl 2-phenyl-2-piperidin-1-ylacetate
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ethyl 2-(4-benzylpiperazin-1-yl)-2-(4-phenylphenyl)acetate
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ethyl 2-(4-oxopiperidin-1-yl)-2-phenylacetate;2-phenylacetic acid
CID 135312522
ethyl 2-(4-methylpiperazin-1-yl)-2-(2-methyl-3-pyridinyl)acetate
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CID 97355402

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methyl-1,4-diazepan-1-yl)-2-phenylacetate?
The IUPAC name of ethyl 2-(4-methyl-1,4-diazepan-1-yl)-2-phenylacetate (CID 103600878) is ethyl 2-(4-methyl-1,4-diazepan-1-yl)-2-phenylacetate.
What is the SMILES notation for ethyl 2-(4-methyl-1,4-diazepan-1-yl)-2-phenylacetate?
The canonical SMILES for ethyl 2-(4-methyl-1,4-diazepan-1-yl)-2-phenylacetate is CCOC(=O)C(c1ccccc1)N1CCCN(C)CC1.
What is the InChIKey of ethyl 2-(4-methyl-1,4-diazepan-1-yl)-2-phenylacetate?
The InChIKey is PPMZRXQAKXAPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-3-20-16(19)15(14-8-5-4-6-9-14)18-11-7-10-17(2)12-13-18/h4-6,8-9,15H,3,7,10-13H2,1-2H3.
What are the key properties of ethyl 2-(4-methyl-1,4-diazepan-1-yl)-2-phenylacetate?
ethyl 2-(4-methyl-1,4-diazepan-1-yl)-2-phenylacetate has a molecular weight of 276.38 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methyl-1,4-diazepan-1-yl)-2-phenylacetate is sourced from PubChem (CID 103600878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).