ethyl 4-[(Z)-2-[(4-methoxybenzoyl)amino]-3-naphthalen-1-ylprop-2-enoyl]piperazine-1-carboxylate

C28H29N3O5 — CID 5344647

IUPACethyl 4-[(Z)-2-[(4-methoxybenzoyl)amino]-3-naphthalen-1-ylprop-2-enoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)/C(=C/c2cccc3ccccc23)NC(=O)c2ccc(OC)cc2)CC1
InChIInChI=1S/C28H29N3O5/c1-3-36-28(34)31-17-15-30(16-18-31)27(33)25(29-26(32)21-11-13-23(35-2)14-12-21)19-22-9-6-8-20-7-4-5-10-24(20)22/h4-14,19H,3,15-18H2,1-2H3,(H,29,32)/b25-19-
InChIKeyPWZDUGHSSXFXOD-PLRJNAJWSA-N
MW487.56 g/mol
LogP3.92
Rot. Bonds6

About ethyl 4-[(Z)-2-[(4-methoxybenzoyl)amino]-3-naphthalen-1-ylprop-2-enoyl]piperazine-1-carboxylate

ethyl 4-[(Z)-2-[(4-methoxybenzoyl)amino]-3-naphthalen-1-ylprop-2-enoyl]piperazine-1-carboxylate (PubChem CID 5344647) has the molecular formula C28H29N3O5 and a molecular weight of 487.56 g/mol. Its IUPAC name is ethyl 4-[(Z)-2-[(4-methoxybenzoyl)amino]-3-naphthalen-1-ylprop-2-enoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(Z)-2-[(4-methoxybenzoyl)amino]-3-naphthalen-1-ylprop-2-enoyl]piperazine-1-carboxylate
PubChem CID5344647
Molecular FormulaC28H29N3O5
Molecular Weight487.56 g/mol
Exact Mass487.21
IUPAC Nameethyl 4-[(Z)-2-[(4-methoxybenzoyl)amino]-3-naphthalen-1-ylprop-2-enoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)/C(=C/c2cccc3ccccc23)NC(=O)c2ccc(OC)cc2)CC1
InChIInChI=1S/C28H29N3O5/c1-3-36-28(34)31-17-15-30(16-18-31)27(33)25(29-26(32)21-11-13-23(35-2)14-12-21)19-22-9-6-8-20-7-4-5-10-24(20)22/h4-14,19H,3,15-18H2,1-2H3,(H,29,32)/b25-19-
InChIKeyPWZDUGHSSXFXOD-PLRJNAJWSA-N
XLogP3.92
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(Z)-2-[(4-methoxybenzoyl)amino]-3-naphthalen-1-ylprop-2-enoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(Z)-2-[(4-methoxybenzoyl)amino]-3-naphthalen-1-ylprop-2-enoyl]piperazine-1-carboxylate (CID 5344647) is ethyl 4-[(Z)-2-[(4-methoxybenzoyl)amino]-3-naphthalen-1-ylprop-2-enoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(Z)-2-[(4-methoxybenzoyl)amino]-3-naphthalen-1-ylprop-2-enoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(Z)-2-[(4-methoxybenzoyl)amino]-3-naphthalen-1-ylprop-2-enoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)/C(=C/c2cccc3ccccc23)NC(=O)c2ccc(OC)cc2)CC1.
What is the InChIKey of ethyl 4-[(Z)-2-[(4-methoxybenzoyl)amino]-3-naphthalen-1-ylprop-2-enoyl]piperazine-1-carboxylate?
The InChIKey is PWZDUGHSSXFXOD-PLRJNAJWSA-N. The full InChI is InChI=1S/C28H29N3O5/c1-3-36-28(34)31-17-15-30(16-18-31)27(33)25(29-26(32)21-11-13-23(35-2)14-12-21)19-22-9-6-8-20-7-4-5-10-24(20)22/h4-14,19H,3,15-18H2,1-2H3,(H,29,32)/b25-19-.
What are the key properties of ethyl 4-[(Z)-2-[(4-methoxybenzoyl)amino]-3-naphthalen-1-ylprop-2-enoyl]piperazine-1-carboxylate?
ethyl 4-[(Z)-2-[(4-methoxybenzoyl)amino]-3-naphthalen-1-ylprop-2-enoyl]piperazine-1-carboxylate has a molecular weight of 487.56 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(Z)-2-[(4-methoxybenzoyl)amino]-3-naphthalen-1-ylprop-2-enoyl]piperazine-1-carboxylate is sourced from PubChem (CID 5344647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).