ethyl 4-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoate

C18H26N2O4 — CID 170491355

IUPACethyl 4-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoate
SMILESCCOC(=O)c1ccc(N)c(C=CCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H26N2O4/c1-5-23-16(21)14-9-10-15(19)13(12-14)8-6-7-11-20-17(22)24-18(2,3)4/h6,8-10,12H,5,7,11,19H2,1-4H3,(H,20,22)
InChIKeyFDYWOCYYVDYIBE-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.37
Rot. Bonds6

About ethyl 4-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoate

ethyl 4-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoate (PubChem CID 170491355) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is ethyl 4-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoate.

Molecular Properties

Compound Nameethyl 4-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoate
PubChem CID170491355
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Nameethyl 4-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoate
SMILESCCOC(=O)c1ccc(N)c(C=CCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H26N2O4/c1-5-23-16(21)14-9-10-15(19)13(12-14)8-6-7-11-20-17(22)24-18(2,3)4/h6,8-10,12H,5,7,11,19H2,1-4H3,(H,20,22)
InChIKeyFDYWOCYYVDYIBE-UHFFFAOYSA-N
XLogP3.37
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-amino-3-[4-(methylamino)but-1-enyl]benzoate
CID 170496630
tert-butyl N-[4-(2-amino-5-bromophenyl)but-3-enyl]carbamate
CID 170491530
methyl 4-hydroxy-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoate
CID 170491041
tert-butyl N-[4-(4,5-diamino-2-methylphenyl)but-3-enyl]carbamate
CID 170490406
tert-butyl N-[4-(2-amino-4-methoxyphenyl)but-3-enyl]carbamate
CID 170490551
tert-butyl N-[4-(5-aminonaphthalen-1-yl)but-3-enyl]carbamate
CID 170491208
3-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170490703
tert-butyl N-[4-(5-chloro-2-methylphenyl)but-3-enyl]carbamate
CID 170489959
tert-butyl N-[4-(3-amino-4-methoxyphenyl)but-3-enyl]carbamate
CID 170490557
tert-butyl N-[4-(5-methoxy-2-methylphenyl)but-3-enyl]carbamate
CID 170490363
tert-butyl N-[4-(3-amino-4-cyanophenyl)but-3-enyl]carbamate
CID 170490413
tert-butyl N-[4-(2-methoxy-5-methylphenyl)but-3-enyl]carbamate
CID 170490365

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoate?
The IUPAC name of ethyl 4-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoate (CID 170491355) is ethyl 4-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoate.
What is the SMILES notation for ethyl 4-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoate?
The canonical SMILES for ethyl 4-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoate is CCOC(=O)c1ccc(N)c(C=CCCNC(=O)OC(C)(C)C)c1.
What is the InChIKey of ethyl 4-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoate?
The InChIKey is FDYWOCYYVDYIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-5-23-16(21)14-9-10-15(19)13(12-14)8-6-7-11-20-17(22)24-18(2,3)4/h6,8-10,12H,5,7,11,19H2,1-4H3,(H,20,22).
What are the key properties of ethyl 4-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoate?
ethyl 4-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoate has a molecular weight of 334.42 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoate is sourced from PubChem (CID 170491355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).