tert-butyl N-[3-[[amino-(3-phenoxyanilino)methylidene]amino]propyl]carbamate

C21H28N4O3 — CID 111598244

IUPACtert-butyl N-[3-[[amino-(3-phenoxyanilino)methylidene]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC/N=C(\N)Nc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C21H28N4O3/c1-21(2,3)28-20(26)24-14-8-13-23-19(22)25-16-9-7-12-18(15-16)27-17-10-5-4-6-11-17/h4-7,9-12,15H,8,13-14H2,1-3H3,(H,24,26)(H3,22,23,25)
InChIKeyLZEXVBYOTPWGRI-UHFFFAOYSA-N
MW384.48 g/mol
LogP4.12
Rot. Bonds7

About tert-butyl N-[3-[[amino-(3-phenoxyanilino)methylidene]amino]propyl]carbamate

tert-butyl N-[3-[[amino-(3-phenoxyanilino)methylidene]amino]propyl]carbamate (PubChem CID 111598244) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is tert-butyl N-[3-[[amino-(3-phenoxyanilino)methylidene]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[amino-(3-phenoxyanilino)methylidene]amino]propyl]carbamate
PubChem CID111598244
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Nametert-butyl N-[3-[[amino-(3-phenoxyanilino)methylidene]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC/N=C(\N)Nc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C21H28N4O3/c1-21(2,3)28-20(26)24-14-8-13-23-19(22)25-16-9-7-12-18(15-16)27-17-10-5-4-6-11-17/h4-7,9-12,15H,8,13-14H2,1-3H3,(H,24,26)(H3,22,23,25)
InChIKeyLZEXVBYOTPWGRI-UHFFFAOYSA-N
XLogP4.12
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[[amino-(3-methylanilino)methylidene]amino]propyl]carbamate
CID 111044664
tert-butyl N-[4-[[amino(anilino)methylidene]amino]butyl]carbamate
CID 110026726
tert-butyl N-[2-[[amino(anilino)methylidene]amino]ethyl]carbamate;hydroiodide
CID 110916684
tert-butyl N-[3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111044711
3-[[amino-(3-phenoxyanilino)methylidene]amino]-2,2-dimethylpropanamide
CID 111599274
tert-butyl N-[4-[[amino-(3,4-dimethylanilino)methylidene]amino]butyl]carbamate;hydroiodide
CID 110027006
2-ethyl-1-(3-phenoxyphenyl)guanidine
CID 55068736
N-[2-[[amino-(3-phenoxyanilino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
CID 111599949
methyl N-[4-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenyl]carbamate
CID 111599050
2-(2-hydroxy-2-phenylpropyl)-1-(3-phenoxyphenyl)guanidine
CID 111823533
2-(2-ethyl-2-hydroxybutyl)-1-(3-phenoxyphenyl)guanidine
CID 111599830
1-(3-phenoxyphenyl)-2-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111600134

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[amino-(3-phenoxyanilino)methylidene]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[amino-(3-phenoxyanilino)methylidene]amino]propyl]carbamate (CID 111598244) is tert-butyl N-[3-[[amino-(3-phenoxyanilino)methylidene]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[amino-(3-phenoxyanilino)methylidene]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[amino-(3-phenoxyanilino)methylidene]amino]propyl]carbamate is CC(C)(C)OC(=O)NCCC/N=C(\N)Nc1cccc(Oc2ccccc2)c1.
What is the InChIKey of tert-butyl N-[3-[[amino-(3-phenoxyanilino)methylidene]amino]propyl]carbamate?
The InChIKey is LZEXVBYOTPWGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-21(2,3)28-20(26)24-14-8-13-23-19(22)25-16-9-7-12-18(15-16)27-17-10-5-4-6-11-17/h4-7,9-12,15H,8,13-14H2,1-3H3,(H,24,26)(H3,22,23,25).
What are the key properties of tert-butyl N-[3-[[amino-(3-phenoxyanilino)methylidene]amino]propyl]carbamate?
tert-butyl N-[3-[[amino-(3-phenoxyanilino)methylidene]amino]propyl]carbamate has a molecular weight of 384.48 g/mol, XLogP of 4.12, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[amino-(3-phenoxyanilino)methylidene]amino]propyl]carbamate is sourced from PubChem (CID 111598244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).