tert-butyl N-[2-[2-(3-aminophenyl)propanoylamino]ethyl]carbamate

C16H25N3O3 — CID 106591886

IUPACtert-butyl N-[2-[2-(3-aminophenyl)propanoylamino]ethyl]carbamate
SMILESCC(C(=O)NCCNC(=O)OC(C)(C)C)c1cccc(N)c1
InChIInChI=1S/C16H25N3O3/c1-11(12-6-5-7-13(17)10-12)14(20)18-8-9-19-15(21)22-16(2,3)4/h5-7,10-11H,8-9,17H2,1-4H3,(H,18,20)(H,19,21)
InChIKeyUDFJVJFZPXUAKB-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.01
Rot. Bonds5

About tert-butyl N-[2-[2-(3-aminophenyl)propanoylamino]ethyl]carbamate

tert-butyl N-[2-[2-(3-aminophenyl)propanoylamino]ethyl]carbamate (PubChem CID 106591886) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(3-aminophenyl)propanoylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-(3-aminophenyl)propanoylamino]ethyl]carbamate
PubChem CID106591886
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Nametert-butyl N-[2-[2-(3-aminophenyl)propanoylamino]ethyl]carbamate
SMILESCC(C(=O)NCCNC(=O)OC(C)(C)C)c1cccc(N)c1
InChIInChI=1S/C16H25N3O3/c1-11(12-6-5-7-13(17)10-12)14(20)18-8-9-19-15(21)22-16(2,3)4/h5-7,10-11H,8-9,17H2,1-4H3,(H,18,20)(H,19,21)
InChIKeyUDFJVJFZPXUAKB-UHFFFAOYSA-N
XLogP2.01
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-(3-aminophenyl)-N-(3,3-dimethylbutyl)propanamide
CID 106591847
2-(3-aminophenyl)-N-(2,3,3-trimethylbutyl)propanamide
CID 106591730
2-(3-aminophenyl)-N-(4-methylpentyl)propanamide
CID 106591173
2-(3-aminophenyl)-N-(3-methyl-2-propan-2-ylbutyl)propanamide
CID 106591920
2-(3-aminophenyl)-N-(2-phenylpropyl)propanamide
CID 106591039
2-(3-aminophenyl)-N-[2-(4-hydroxyphenyl)ethyl]propanamide
CID 106591189
2-(3-aminophenyl)-N-(3-cyclopentylpropyl)propanamide
CID 106006314
2-(3-aminophenyl)-N-[3-(2-methoxyethylamino)-3-oxopropyl]propanamide
CID 106591770
2-(3-aminophenyl)-N-[2-(2-fluorophenyl)ethyl]propanamide
CID 106590796
methyl 3-(3-aminophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74420495
tert-butyl N-[4-(3-aminophenyl)butyl]carbamate
CID 122523747
tert-butyl N-[2-[(2-methyl-1-phenylpropyl)amino]ethyl]carbamate
CID 115606965

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-(3-aminophenyl)propanoylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-(3-aminophenyl)propanoylamino]ethyl]carbamate (CID 106591886) is tert-butyl N-[2-[2-(3-aminophenyl)propanoylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-(3-aminophenyl)propanoylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-(3-aminophenyl)propanoylamino]ethyl]carbamate is CC(C(=O)NCCNC(=O)OC(C)(C)C)c1cccc(N)c1.
What is the InChIKey of tert-butyl N-[2-[2-(3-aminophenyl)propanoylamino]ethyl]carbamate?
The InChIKey is UDFJVJFZPXUAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-11(12-6-5-7-13(17)10-12)14(20)18-8-9-19-15(21)22-16(2,3)4/h5-7,10-11H,8-9,17H2,1-4H3,(H,18,20)(H,19,21).
What are the key properties of tert-butyl N-[2-[2-(3-aminophenyl)propanoylamino]ethyl]carbamate?
tert-butyl N-[2-[2-(3-aminophenyl)propanoylamino]ethyl]carbamate has a molecular weight of 307.39 g/mol, XLogP of 2.01, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-(3-aminophenyl)propanoylamino]ethyl]carbamate is sourced from PubChem (CID 106591886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).