tert-butyl N-[3-[[2-(4-aminophenyl)acetyl]amino]propyl]carbamate

C16H25N3O3 — CID 104932589

IUPACtert-butyl N-[3-[[2-(4-aminophenyl)acetyl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNC(=O)Cc1ccc(N)cc1
InChIInChI=1S/C16H25N3O3/c1-16(2,3)22-15(21)19-10-4-9-18-14(20)11-12-5-7-13(17)8-6-12/h5-8H,4,9-11,17H2,1-3H3,(H,18,20)(H,19,21)
InChIKeyQARYLJOZMFCRPS-UHFFFAOYSA-N
MW307.39 g/mol
LogP1.84
Rot. Bonds6

About tert-butyl N-[3-[[2-(4-aminophenyl)acetyl]amino]propyl]carbamate

tert-butyl N-[3-[[2-(4-aminophenyl)acetyl]amino]propyl]carbamate (PubChem CID 104932589) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-(4-aminophenyl)acetyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[2-(4-aminophenyl)acetyl]amino]propyl]carbamate
PubChem CID104932589
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Nametert-butyl N-[3-[[2-(4-aminophenyl)acetyl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNC(=O)Cc1ccc(N)cc1
InChIInChI=1S/C16H25N3O3/c1-16(2,3)22-15(21)19-10-4-9-18-14(20)11-12-5-7-13(17)8-6-12/h5-8H,4,9-11,17H2,1-3H3,(H,18,20)(H,19,21)
InChIKeyQARYLJOZMFCRPS-UHFFFAOYSA-N
XLogP1.84
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-(4-aminophenyl)propyl]carbamate
CID 39353167
tert-butyl N-[2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]carbamate
CID 71089085
tert-butyl N-[3-[[2-(4-hydroxyphenyl)acetyl]amino]propoxy]carbamate
CID 122624166
tert-butyl N-[3-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]propyl]carbamate
CID 176515908
methyl 4-[[2-(4-aminophenyl)acetyl]amino]butanoate
CID 61274710
2-(4-aminophenyl)-N-heptylacetamide
CID 54795787
tert-butyl N-[4-[(2-naphthalen-2-ylacetyl)amino]butyl]carbamate
CID 19989025
2-(4-aminophenyl)-N-(2-hydroxy-2-methylpropyl)acetamide
CID 65103911
tert-butyl N-[3-[2-[[2-(4-bromophenyl)acetyl]amino]ethylamino]-3-oxopropyl]carbamate
CID 108919137
tert-butyl N-[3-[(2-aminoacetyl)amino]propyl]carbamate
CID 23591745
tert-butyl N-[6-[(4-aminophenyl)methyl-methylamino]-6-oxohexyl]carbamate
CID 178019449
2-(4-aminophenyl)-N-hex-5-ynylacetamide
CID 106208123

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[2-(4-aminophenyl)acetyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[2-(4-aminophenyl)acetyl]amino]propyl]carbamate (CID 104932589) is tert-butyl N-[3-[[2-(4-aminophenyl)acetyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[2-(4-aminophenyl)acetyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[2-(4-aminophenyl)acetyl]amino]propyl]carbamate is CC(C)(C)OC(=O)NCCCNC(=O)Cc1ccc(N)cc1.
What is the InChIKey of tert-butyl N-[3-[[2-(4-aminophenyl)acetyl]amino]propyl]carbamate?
The InChIKey is QARYLJOZMFCRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-16(2,3)22-15(21)19-10-4-9-18-14(20)11-12-5-7-13(17)8-6-12/h5-8H,4,9-11,17H2,1-3H3,(H,18,20)(H,19,21).
What are the key properties of tert-butyl N-[3-[[2-(4-aminophenyl)acetyl]amino]propyl]carbamate?
tert-butyl N-[3-[[2-(4-aminophenyl)acetyl]amino]propyl]carbamate has a molecular weight of 307.39 g/mol, XLogP of 1.84, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[2-(4-aminophenyl)acetyl]amino]propyl]carbamate is sourced from PubChem (CID 104932589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).