tert-butyl 2-[[4-[(Z)-C-methyl-N-prop-2-enoxycarbonimidoyl]phenyl]carbamoylamino]acetate

C18H25N3O4 — CID 22154872

IUPACtert-butyl 2-[[4-[(Z)-C-methyl-N-prop-2-enoxycarbonimidoyl]phenyl]carbamoylamino]acetate
SMILESC=CCO/N=C(/C)c1ccc(NC(=O)NCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H25N3O4/c1-6-11-24-21-13(2)14-7-9-15(10-8-14)20-17(23)19-12-16(22)25-18(3,4)5/h6-10H,1,11-12H2,2-5H3,(H2,19,20,23)/b21-13-
InChIKeyBPFSKSSJDVGAQV-BKUYFWCQSA-N
MW347.42 g/mol
LogP3.08
Rot. Bonds7

About tert-butyl 2-[[4-[(Z)-C-methyl-N-prop-2-enoxycarbonimidoyl]phenyl]carbamoylamino]acetate

tert-butyl 2-[[4-[(Z)-C-methyl-N-prop-2-enoxycarbonimidoyl]phenyl]carbamoylamino]acetate (PubChem CID 22154872) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is tert-butyl 2-[[4-[(Z)-C-methyl-N-prop-2-enoxycarbonimidoyl]phenyl]carbamoylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[(Z)-C-methyl-N-prop-2-enoxycarbonimidoyl]phenyl]carbamoylamino]acetate
PubChem CID22154872
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Nametert-butyl 2-[[4-[(Z)-C-methyl-N-prop-2-enoxycarbonimidoyl]phenyl]carbamoylamino]acetate
SMILESC=CCO/N=C(/C)c1ccc(NC(=O)NCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H25N3O4/c1-6-11-24-21-13(2)14-7-9-15(10-8-14)20-17(23)19-12-16(22)25-18(3,4)5/h6-10H,1,11-12H2,2-5H3,(H2,19,20,23)/b21-13-
InChIKeyBPFSKSSJDVGAQV-BKUYFWCQSA-N
XLogP3.08
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[[4-[1-(prop-2-enoxyamino)ethenyl]phenyl]carbamoylamino]acetate
CID 57030164
ethyl 2-[[4-[N-[(E)-but-2-enoxy]-C-methylcarbonimidoyl]phenyl]carbamoylamino]acetate
CID 173391870
prop-2-enyl 3-[[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]carbamoylamino]propanoate
CID 173391880
methyl 2-[(4-acetylphenyl)carbamoylamino]acetate
CID 39733012
2-[(E)-1-(4-acetamidophenyl)ethylideneamino]oxy-N-tert-butylacetamide
CID 24609674
tert-butyl 2-[(3-chlorophenyl)carbamoylamino]acetate
CID 140974829
prop-2-enyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 102027973
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoylamino]benzoate
CID 25179118
tert-butyl N-[4-(prop-2-enylamino)phenyl]carbamate
CID 112980140
tert-butyl 2-[4-[2-[4-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-oxoethyl]anilino]phenyl]acetyl]phenyl]acetate
CID 160654875
2-[4-[(2-methoxy-2-oxoethyl)carbamoylamino]phenyl]-2-methylpropanoic acid
CID 80549262
4-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]benzoic acid
CID 172541501

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[(Z)-C-methyl-N-prop-2-enoxycarbonimidoyl]phenyl]carbamoylamino]acetate?
The IUPAC name of tert-butyl 2-[[4-[(Z)-C-methyl-N-prop-2-enoxycarbonimidoyl]phenyl]carbamoylamino]acetate (CID 22154872) is tert-butyl 2-[[4-[(Z)-C-methyl-N-prop-2-enoxycarbonimidoyl]phenyl]carbamoylamino]acetate.
What is the SMILES notation for tert-butyl 2-[[4-[(Z)-C-methyl-N-prop-2-enoxycarbonimidoyl]phenyl]carbamoylamino]acetate?
The canonical SMILES for tert-butyl 2-[[4-[(Z)-C-methyl-N-prop-2-enoxycarbonimidoyl]phenyl]carbamoylamino]acetate is C=CCO/N=C(/C)c1ccc(NC(=O)NCC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[[4-[(Z)-C-methyl-N-prop-2-enoxycarbonimidoyl]phenyl]carbamoylamino]acetate?
The InChIKey is BPFSKSSJDVGAQV-BKUYFWCQSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-6-11-24-21-13(2)14-7-9-15(10-8-14)20-17(23)19-12-16(22)25-18(3,4)5/h6-10H,1,11-12H2,2-5H3,(H2,19,20,23)/b21-13-.
What are the key properties of tert-butyl 2-[[4-[(Z)-C-methyl-N-prop-2-enoxycarbonimidoyl]phenyl]carbamoylamino]acetate?
tert-butyl 2-[[4-[(Z)-C-methyl-N-prop-2-enoxycarbonimidoyl]phenyl]carbamoylamino]acetate has a molecular weight of 347.42 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[(Z)-C-methyl-N-prop-2-enoxycarbonimidoyl]phenyl]carbamoylamino]acetate is sourced from PubChem (CID 22154872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).