tert-butyl N-[2-[2-(3-aminophenyl)ethyl]-2,3-dihydropyridin-4-yl]carbamate

C18H25N3O2 — CID 89144028

IUPACtert-butyl N-[2-[2-(3-aminophenyl)ethyl]-2,3-dihydropyridin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=CC=NC(CCc2cccc(N)c2)C1
InChIInChI=1S/C18H25N3O2/c1-18(2,3)23-17(22)21-16-9-10-20-15(12-16)8-7-13-5-4-6-14(19)11-13/h4-6,9-11,15H,7-8,12,19H2,1-3H3,(H,21,22)
InChIKeyLXCSUIHRTPPHMU-UHFFFAOYSA-N
MW315.42 g/mol
LogP3.45
Rot. Bonds4

About tert-butyl N-[2-[2-(3-aminophenyl)ethyl]-2,3-dihydropyridin-4-yl]carbamate

tert-butyl N-[2-[2-(3-aminophenyl)ethyl]-2,3-dihydropyridin-4-yl]carbamate (PubChem CID 89144028) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(3-aminophenyl)ethyl]-2,3-dihydropyridin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-(3-aminophenyl)ethyl]-2,3-dihydropyridin-4-yl]carbamate
PubChem CID89144028
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Nametert-butyl N-[2-[2-(3-aminophenyl)ethyl]-2,3-dihydropyridin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=CC=NC(CCc2cccc(N)c2)C1
InChIInChI=1S/C18H25N3O2/c1-18(2,3)23-17(22)21-16-9-10-20-15(12-16)8-7-13-5-4-6-14(19)11-13/h4-6,9-11,15H,7-8,12,19H2,1-3H3,(H,21,22)
InChIKeyLXCSUIHRTPPHMU-UHFFFAOYSA-N
XLogP3.45
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[2-(3-aminophenyl)ethyl]-2,3-dihydropyridin-4-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[4-(3-aminophenyl)butyl]carbamate
CID 122523747
tert-butyl N-[3-[2-[(2R)-oxiran-2-yl]ethyl]phenyl]carbamate
CID 91307335
tert-butyl N-[4-[(3-aminophenyl)methylcarbamoyl]-1,3-thiazol-2-yl]carbamate
CID 53397291
tert-butyl N-[3-(3,3-dimethylbutyl)phenyl]carbamate
CID 139689119
tert-butyl N-[3-[2-[(2R)-4-hydroxy-5-oxooxolan-2-yl]ethyl]phenyl]carbamate
CID 67820573
tert-butyl N-[5-[2-(3-aminophenyl)ethenyl]-3-pyridinyl]carbamate
CID 76675786
tert-butyl N-[(3-aminophenyl)methyl]-N-[3-(3-aminophenyl)propyl]carbamate
CID 129253519
tert-butyl N-[3-(3-aminophenyl)-2-(2-methoxyphenyl)propyl]carbamate
CID 174734981
tert-butyl 2-[(3-aminophenyl)methylsulfanyl]acetate
CID 116686834
tert-butyl N-[(1S,2S)-2-(2-phenylethyl)cyclopropyl]carbamate
CID 178006436
3-[2-(4-methylcyclohexyl)ethyl]aniline
CID 86029509
tert-butyl N-[3-(2-morpholin-4-ylethyl)phenyl]carbamate
CID 59777100

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-(3-aminophenyl)ethyl]-2,3-dihydropyridin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-(3-aminophenyl)ethyl]-2,3-dihydropyridin-4-yl]carbamate (CID 89144028) is tert-butyl N-[2-[2-(3-aminophenyl)ethyl]-2,3-dihydropyridin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-(3-aminophenyl)ethyl]-2,3-dihydropyridin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-(3-aminophenyl)ethyl]-2,3-dihydropyridin-4-yl]carbamate is CC(C)(C)OC(=O)NC1=CC=NC(CCc2cccc(N)c2)C1.
What is the InChIKey of tert-butyl N-[2-[2-(3-aminophenyl)ethyl]-2,3-dihydropyridin-4-yl]carbamate?
The InChIKey is LXCSUIHRTPPHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-18(2,3)23-17(22)21-16-9-10-20-15(12-16)8-7-13-5-4-6-14(19)11-13/h4-6,9-11,15H,7-8,12,19H2,1-3H3,(H,21,22).
What are the key properties of tert-butyl N-[2-[2-(3-aminophenyl)ethyl]-2,3-dihydropyridin-4-yl]carbamate?
tert-butyl N-[2-[2-(3-aminophenyl)ethyl]-2,3-dihydropyridin-4-yl]carbamate has a molecular weight of 315.42 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-(3-aminophenyl)ethyl]-2,3-dihydropyridin-4-yl]carbamate is sourced from PubChem (CID 89144028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).