ethyl 4-[3-[(5-hydroxynaphthalen-2-yl)amino]-3-oxopropanoyl]piperazine-1-carboxylate

C20H23N3O5 — CID 22184957

IUPACethyl 4-[3-[(5-hydroxynaphthalen-2-yl)amino]-3-oxopropanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CC(=O)Nc2ccc3c(O)cccc3c2)CC1
InChIInChI=1S/C20H23N3O5/c1-2-28-20(27)23-10-8-22(9-11-23)19(26)13-18(25)21-15-6-7-16-14(12-15)4-3-5-17(16)24/h3-7,12,24H,2,8-11,13H2,1H3,(H,21,25)
InChIKeyJIWSENQFKHQQBA-UHFFFAOYSA-N
MW385.42 g/mol
LogP2.17
Rot. Bonds4

About ethyl 4-[3-[(5-hydroxynaphthalen-2-yl)amino]-3-oxopropanoyl]piperazine-1-carboxylate

ethyl 4-[3-[(5-hydroxynaphthalen-2-yl)amino]-3-oxopropanoyl]piperazine-1-carboxylate (PubChem CID 22184957) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is ethyl 4-[3-[(5-hydroxynaphthalen-2-yl)amino]-3-oxopropanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[(5-hydroxynaphthalen-2-yl)amino]-3-oxopropanoyl]piperazine-1-carboxylate
PubChem CID22184957
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Nameethyl 4-[3-[(5-hydroxynaphthalen-2-yl)amino]-3-oxopropanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CC(=O)Nc2ccc3c(O)cccc3c2)CC1
InChIInChI=1S/C20H23N3O5/c1-2-28-20(27)23-10-8-22(9-11-23)19(26)13-18(25)21-15-6-7-16-14(12-15)4-3-5-17(16)24/h3-7,12,24H,2,8-11,13H2,1H3,(H,21,25)
InChIKeyJIWSENQFKHQQBA-UHFFFAOYSA-N
XLogP2.17
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[3-(4-acetamidoanilino)-3-oxopropanoyl]piperazine-1-carboxylate
CID 108950364
N-(5-hydroxynaphthalen-2-yl)propanamide
CID 137348573
ethyl 4-[3-(4-tert-butylanilino)-3-oxopropanoyl]piperazine-1-carboxylate
CID 108950332
ethyl 4-[3-(2,3-dimethylanilino)-3-oxopropanoyl]piperazine-1-carboxylate
CID 108950321
ethyl 4-[3-oxo-3-(quinolin-8-ylamino)propanoyl]piperazine-1-carboxylate
CID 108950376
ethyl 4-[2-(3-acetamidoanilino)acetyl]piperazine-1-carboxylate
CID 109003894
ethyl 4-[3-(2-ethoxyanilino)-3-oxopropanoyl]piperazine-1-carboxylate
CID 108950350
ethyl 4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1-carboxylate
CID 2654273
ethyl 4-[[3-oxo-3-(4-phenylpiperazin-1-yl)propanoyl]amino]benzoate
CID 108949464
ethyl 4-[3-(2,5-dimethoxyanilino)-3-oxopropanoyl]piperazine-1-carboxylate
CID 108950355
3-(4-acetylpiperazin-1-yl)-N-(4-methoxyphenyl)-3-oxopropanamide
CID 108944957
N-(3-chlorophenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108944416

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(5-hydroxynaphthalen-2-yl)amino]-3-oxopropanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[(5-hydroxynaphthalen-2-yl)amino]-3-oxopropanoyl]piperazine-1-carboxylate (CID 22184957) is ethyl 4-[3-[(5-hydroxynaphthalen-2-yl)amino]-3-oxopropanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[(5-hydroxynaphthalen-2-yl)amino]-3-oxopropanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[(5-hydroxynaphthalen-2-yl)amino]-3-oxopropanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CC(=O)Nc2ccc3c(O)cccc3c2)CC1.
What is the InChIKey of ethyl 4-[3-[(5-hydroxynaphthalen-2-yl)amino]-3-oxopropanoyl]piperazine-1-carboxylate?
The InChIKey is JIWSENQFKHQQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-2-28-20(27)23-10-8-22(9-11-23)19(26)13-18(25)21-15-6-7-16-14(12-15)4-3-5-17(16)24/h3-7,12,24H,2,8-11,13H2,1H3,(H,21,25).
What are the key properties of ethyl 4-[3-[(5-hydroxynaphthalen-2-yl)amino]-3-oxopropanoyl]piperazine-1-carboxylate?
ethyl 4-[3-[(5-hydroxynaphthalen-2-yl)amino]-3-oxopropanoyl]piperazine-1-carboxylate has a molecular weight of 385.42 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(5-hydroxynaphthalen-2-yl)amino]-3-oxopropanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 22184957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).