tert-butyl (NZ)-N-[amino-[[6-butoxy-2-(5-fluoro-2-methoxyphenyl)-3-isocyano-4-methylbenzoyl]amino]methylidene]carbamate

C26H31FN4O5 — CID 162489167

IUPACtert-butyl (NZ)-N-[amino-[[6-butoxy-2-(5-fluoro-2-methoxyphenyl)-3-isocyano-4-methylbenzoyl]amino]methylidene]carbamate
SMILES[C-]#[N+]c1c(C)cc(OCCCC)c(C(=O)N/C(N)=N\C(=O)OC(C)(C)C)c1-c1cc(F)ccc1OC
InChIInChI=1S/C26H31FN4O5/c1-8-9-12-35-19-13-15(2)22(29-6)20(17-14-16(27)10-11-18(17)34-7)21(19)23(32)30-24(28)31-25(33)36-26(3,4)5/h10-11,13-14H,8-9,12H2,1-5,7H3,(H3,28,30,31,32,33)
InChIKeyWSSDXYBKTHQIJW-UHFFFAOYSA-N
MW498.56 g/mol
LogP5.52
Rot. Bonds7

About tert-butyl (NZ)-N-[amino-[[6-butoxy-2-(5-fluoro-2-methoxyphenyl)-3-isocyano-4-methylbenzoyl]amino]methylidene]carbamate

tert-butyl (NZ)-N-[amino-[[6-butoxy-2-(5-fluoro-2-methoxyphenyl)-3-isocyano-4-methylbenzoyl]amino]methylidene]carbamate (PubChem CID 162489167) has the molecular formula C26H31FN4O5 and a molecular weight of 498.56 g/mol. Its IUPAC name is tert-butyl (NZ)-N-[amino-[[6-butoxy-2-(5-fluoro-2-methoxyphenyl)-3-isocyano-4-methylbenzoyl]amino]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl (NZ)-N-[amino-[[6-butoxy-2-(5-fluoro-2-methoxyphenyl)-3-isocyano-4-methylbenzoyl]amino]methylidene]carbamate
PubChem CID162489167
Molecular FormulaC26H31FN4O5
Molecular Weight498.56 g/mol
Exact Mass498.23
IUPAC Nametert-butyl (NZ)-N-[amino-[[6-butoxy-2-(5-fluoro-2-methoxyphenyl)-3-isocyano-4-methylbenzoyl]amino]methylidene]carbamate
SMILES[C-]#[N+]c1c(C)cc(OCCCC)c(C(=O)N/C(N)=N\C(=O)OC(C)(C)C)c1-c1cc(F)ccc1OC
InChIInChI=1S/C26H31FN4O5/c1-8-9-12-35-19-13-15(2)22(29-6)20(17-14-16(27)10-11-18(17)34-7)21(19)23(32)30-24(28)31-25(33)36-26(3,4)5/h10-11,13-14H,8-9,12H2,1-5,7H3,(H3,28,30,31,32,33)
InChIKeyWSSDXYBKTHQIJW-UHFFFAOYSA-N
XLogP5.52
TPSA116.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.56
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-butoxy-4-fluoro-1-isocyanobenzene
CID 167417934
butyl 2-(4-fluoro-2-methoxyanilino)acetate
CID 54968572
4-fluoro-1-methoxy-2-propoxybenzene
CID 126738516
tert-butyl N-[2-[2-(5-fluoro-2-methoxyphenyl)-1H-imidazol-5-yl]ethyl]carbamate
CID 101450134
4-fluoro-N-methyl-2-propoxybenzamide
CID 176894909
N-(2-amino-2-methylpropyl)-4-butoxy-3-methoxybenzamide
CID 119628351
1-O-butyl 4-O-(4-fluoro-2-methoxyphenyl) benzene-1,4-dicarboxylate
CID 91733630
4-butoxy-3-methoxybenzamide
CID 47102628
5-(5-fluoro-2-methylphenoxy)-2-methyl-2-(propylamino)pentanamide
CID 102983576
N'-(2,4-difluorobenzoyl)-3-methoxy-4-propoxybenzohydrazide
CID 9440206
tert-butyl N-[3-[2-[(1R)-1-aminoethyl]-4-fluorophenoxy]propyl]carbamate
CID 146196773
2-butoxy-5-fluorobenzoyl chloride
CID 91656743

Frequently Asked Questions

What is the IUPAC name of tert-butyl (NZ)-N-[amino-[[6-butoxy-2-(5-fluoro-2-methoxyphenyl)-3-isocyano-4-methylbenzoyl]amino]methylidene]carbamate?
The IUPAC name of tert-butyl (NZ)-N-[amino-[[6-butoxy-2-(5-fluoro-2-methoxyphenyl)-3-isocyano-4-methylbenzoyl]amino]methylidene]carbamate (CID 162489167) is tert-butyl (NZ)-N-[amino-[[6-butoxy-2-(5-fluoro-2-methoxyphenyl)-3-isocyano-4-methylbenzoyl]amino]methylidene]carbamate.
What is the SMILES notation for tert-butyl (NZ)-N-[amino-[[6-butoxy-2-(5-fluoro-2-methoxyphenyl)-3-isocyano-4-methylbenzoyl]amino]methylidene]carbamate?
The canonical SMILES for tert-butyl (NZ)-N-[amino-[[6-butoxy-2-(5-fluoro-2-methoxyphenyl)-3-isocyano-4-methylbenzoyl]amino]methylidene]carbamate is [C-]#[N+]c1c(C)cc(OCCCC)c(C(=O)N/C(N)=N\C(=O)OC(C)(C)C)c1-c1cc(F)ccc1OC.
What is the InChIKey of tert-butyl (NZ)-N-[amino-[[6-butoxy-2-(5-fluoro-2-methoxyphenyl)-3-isocyano-4-methylbenzoyl]amino]methylidene]carbamate?
The InChIKey is WSSDXYBKTHQIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O5/c1-8-9-12-35-19-13-15(2)22(29-6)20(17-14-16(27)10-11-18(17)34-7)21(19)23(32)30-24(28)31-25(33)36-26(3,4)5/h10-11,13-14H,8-9,12H2,1-5,7H3,(H3,28,30,31,32,33).
What are the key properties of tert-butyl (NZ)-N-[amino-[[6-butoxy-2-(5-fluoro-2-methoxyphenyl)-3-isocyano-4-methylbenzoyl]amino]methylidene]carbamate?
tert-butyl (NZ)-N-[amino-[[6-butoxy-2-(5-fluoro-2-methoxyphenyl)-3-isocyano-4-methylbenzoyl]amino]methylidene]carbamate has a molecular weight of 498.56 g/mol, XLogP of 5.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NZ)-N-[amino-[[6-butoxy-2-(5-fluoro-2-methoxyphenyl)-3-isocyano-4-methylbenzoyl]amino]methylidene]carbamate is sourced from PubChem (CID 162489167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).