2-[4-[3-(acetamidomethyl)benzoyl]piperazin-1-yl]ethyl 2-methoxyacetate

C19H27N3O5 — CID 145404679

IUPAC2-[4-[3-(acetamidomethyl)benzoyl]piperazin-1-yl]ethyl 2-methoxyacetate
SMILESCOCC(=O)OCCN1CCN(C(=O)c2cccc(CNC(C)=O)c2)CC1
InChIInChI=1S/C19H27N3O5/c1-15(23)20-13-16-4-3-5-17(12-16)19(25)22-8-6-21(7-9-22)10-11-27-18(24)14-26-2/h3-5,12H,6-11,13-14H2,1-2H3,(H,20,23)
InChIKeyLCQFFGIVQJXBTC-UHFFFAOYSA-N
MW377.44 g/mol
LogP0.27
Rot. Bonds8

About 2-[4-[3-(acetamidomethyl)benzoyl]piperazin-1-yl]ethyl 2-methoxyacetate

2-[4-[3-(acetamidomethyl)benzoyl]piperazin-1-yl]ethyl 2-methoxyacetate (PubChem CID 145404679) has the molecular formula C19H27N3O5 and a molecular weight of 377.44 g/mol. Its IUPAC name is 2-[4-[3-(acetamidomethyl)benzoyl]piperazin-1-yl]ethyl 2-methoxyacetate.

Molecular Properties

Compound Name2-[4-[3-(acetamidomethyl)benzoyl]piperazin-1-yl]ethyl 2-methoxyacetate
PubChem CID145404679
Molecular FormulaC19H27N3O5
Molecular Weight377.44 g/mol
Exact Mass377.20
IUPAC Name2-[4-[3-(acetamidomethyl)benzoyl]piperazin-1-yl]ethyl 2-methoxyacetate
SMILESCOCC(=O)OCCN1CCN(C(=O)c2cccc(CNC(C)=O)c2)CC1
InChIInChI=1S/C19H27N3O5/c1-15(23)20-13-16-4-3-5-17(12-16)19(25)22-8-6-21(7-9-22)10-11-27-18(24)14-26-2/h3-5,12H,6-11,13-14H2,1-2H3,(H,20,23)
InChIKeyLCQFFGIVQJXBTC-UHFFFAOYSA-N
XLogP0.27
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[4-[3-[(2,2-dimethylpropanoylamino)methyl]benzoyl]piperazin-1-yl]acetate
CID 138647166
methyl 3-(acetamidomethyl)benzoate
CID 20717921
N-[3-[4-(2-aminoethyl)piperazine-1-carbonyl]phenyl]acetamide
CID 82354357
N-[[1-[3-(aminomethyl)benzoyl]piperidin-4-yl]methyl]acetamide
CID 102735859
2-(2,6-dimethylphenoxy)-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 55710063
N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]benzamide
CID 46466970
4-(3-acetamidobenzoyl)-N-benzylpiperazine-1-carboxamide
CID 110365652
[3-(aminomethyl)phenyl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107211774
[4-(3-aminopropyl)piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 28705903
methyl 3-[4-[2-(benzylamino)-2-oxoethyl]-1,4-diazepane-1-carbonyl]benzoate
CID 3853869
N-cyclopropyl-2-[4-[3-(methoxymethyl)benzoyl]piperazin-1-yl]acetamide
CID 35373224
N-[(3-methoxyphenyl)methyl]-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide
CID 86923582

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(acetamidomethyl)benzoyl]piperazin-1-yl]ethyl 2-methoxyacetate?
The IUPAC name of 2-[4-[3-(acetamidomethyl)benzoyl]piperazin-1-yl]ethyl 2-methoxyacetate (CID 145404679) is 2-[4-[3-(acetamidomethyl)benzoyl]piperazin-1-yl]ethyl 2-methoxyacetate.
What is the SMILES notation for 2-[4-[3-(acetamidomethyl)benzoyl]piperazin-1-yl]ethyl 2-methoxyacetate?
The canonical SMILES for 2-[4-[3-(acetamidomethyl)benzoyl]piperazin-1-yl]ethyl 2-methoxyacetate is COCC(=O)OCCN1CCN(C(=O)c2cccc(CNC(C)=O)c2)CC1.
What is the InChIKey of 2-[4-[3-(acetamidomethyl)benzoyl]piperazin-1-yl]ethyl 2-methoxyacetate?
The InChIKey is LCQFFGIVQJXBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O5/c1-15(23)20-13-16-4-3-5-17(12-16)19(25)22-8-6-21(7-9-22)10-11-27-18(24)14-26-2/h3-5,12H,6-11,13-14H2,1-2H3,(H,20,23).
What are the key properties of 2-[4-[3-(acetamidomethyl)benzoyl]piperazin-1-yl]ethyl 2-methoxyacetate?
2-[4-[3-(acetamidomethyl)benzoyl]piperazin-1-yl]ethyl 2-methoxyacetate has a molecular weight of 377.44 g/mol, XLogP of 0.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(acetamidomethyl)benzoyl]piperazin-1-yl]ethyl 2-methoxyacetate is sourced from PubChem (CID 145404679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).