2-methylpropyl (E)-4-(naphthalen-1-ylamino)-4-oxobut-2-enoate

C18H19NO3 — CID 91718355

IUPAC2-methylpropyl (E)-4-(naphthalen-1-ylamino)-4-oxobut-2-enoate
SMILESCC(C)COC(=O)/C=C/C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C18H19NO3/c1-13(2)12-22-18(21)11-10-17(20)19-16-9-5-7-14-6-3-4-8-15(14)16/h3-11,13H,12H2,1-2H3,(H,19,20)/b11-10+
InChIKeyHFSHIWVMDWJGJB-ZHACJKMWSA-N
MW297.35 g/mol
LogP3.53
Rot. Bonds5

About 2-methylpropyl (E)-4-(naphthalen-1-ylamino)-4-oxobut-2-enoate

2-methylpropyl (E)-4-(naphthalen-1-ylamino)-4-oxobut-2-enoate (PubChem CID 91718355) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 2-methylpropyl (E)-4-(naphthalen-1-ylamino)-4-oxobut-2-enoate.

Molecular Properties

Compound Name2-methylpropyl (E)-4-(naphthalen-1-ylamino)-4-oxobut-2-enoate
PubChem CID91718355
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name2-methylpropyl (E)-4-(naphthalen-1-ylamino)-4-oxobut-2-enoate
SMILESCC(C)COC(=O)/C=C/C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C18H19NO3/c1-13(2)12-22-18(21)11-10-17(20)19-16-9-5-7-14-6-3-4-8-15(14)16/h3-11,13H,12H2,1-2H3,(H,19,20)/b11-10+
InChIKeyHFSHIWVMDWJGJB-ZHACJKMWSA-N
XLogP3.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Acetamide, N-1-naphthalenyl-
CID 68461
N-(1-Naphthyl)Maleamic Acid
CID 1549986
Methyl N-(1-naphthyl)carbamate
CID 227026
N-(1-Naphthyl)acrylamide
CID 21983169
5-bromo-N-(3-methyl-4-propan-2-ylphenyl)-6-oxopyran-3-carboxamide
CID 1872661
Methyl 3-(naphthalen-1-ylcarbamoyl)propanoate
CID 2264287
Diethyl 2-((1-naphthylamino)methylene)malonate
CID 622585
Isopropyl N-(1-naphthyl)carbamate
CID 230323
Butyl N-1-naphthalenylcarbamate
CID 4230695
Allyl N-(1-naphthyl)carbamate
CID 302849
methyl 2-methyl-1-(1-naphthyl)-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 923198
ethyl (E)-4-[2-[2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]phenyl]anilino]-4-oxobut-2-enoate
CID 5730500

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (E)-4-(naphthalen-1-ylamino)-4-oxobut-2-enoate?
The IUPAC name of 2-methylpropyl (E)-4-(naphthalen-1-ylamino)-4-oxobut-2-enoate (CID 91718355) is 2-methylpropyl (E)-4-(naphthalen-1-ylamino)-4-oxobut-2-enoate.
What is the SMILES notation for 2-methylpropyl (E)-4-(naphthalen-1-ylamino)-4-oxobut-2-enoate?
The canonical SMILES for 2-methylpropyl (E)-4-(naphthalen-1-ylamino)-4-oxobut-2-enoate is CC(C)COC(=O)/C=C/C(=O)Nc1cccc2ccccc12.
What is the InChIKey of 2-methylpropyl (E)-4-(naphthalen-1-ylamino)-4-oxobut-2-enoate?
The InChIKey is HFSHIWVMDWJGJB-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H19NO3/c1-13(2)12-22-18(21)11-10-17(20)19-16-9-5-7-14-6-3-4-8-15(14)16/h3-11,13H,12H2,1-2H3,(H,19,20)/b11-10+.
What are the key properties of 2-methylpropyl (E)-4-(naphthalen-1-ylamino)-4-oxobut-2-enoate?
2-methylpropyl (E)-4-(naphthalen-1-ylamino)-4-oxobut-2-enoate has a molecular weight of 297.35 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (E)-4-(naphthalen-1-ylamino)-4-oxobut-2-enoate is sourced from PubChem (CID 91718355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).