tert-butyl N-[2-[2-(3-aminopropyl)-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]ethyl]carbamate

C22H30FN3O2 — CID 144795636

IUPACtert-butyl N-[2-[2-(3-aminopropyl)-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]ethyl]carbamate
SMILESCc1cc(-c2cc(CCNC(=O)OC(C)(C)C)cc(CCCN)n2)ccc1F
InChIInChI=1S/C22H30FN3O2/c1-15-12-17(7-8-19(15)23)20-14-16(13-18(26-20)6-5-10-24)9-11-25-21(27)28-22(2,3)4/h7-8,12-14H,5-6,9-11,24H2,1-4H3,(H,25,27)
InChIKeyUROKTSYUBSNLPY-UHFFFAOYSA-N
MW387.50 g/mol
LogP4.15
Rot. Bonds7

About tert-butyl N-[2-[2-(3-aminopropyl)-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]ethyl]carbamate

tert-butyl N-[2-[2-(3-aminopropyl)-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]ethyl]carbamate (PubChem CID 144795636) has the molecular formula C22H30FN3O2 and a molecular weight of 387.50 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(3-aminopropyl)-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-(3-aminopropyl)-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]ethyl]carbamate
PubChem CID144795636
Molecular FormulaC22H30FN3O2
Molecular Weight387.50 g/mol
Exact Mass387.23
IUPAC Nametert-butyl N-[2-[2-(3-aminopropyl)-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]ethyl]carbamate
SMILESCc1cc(-c2cc(CCNC(=O)OC(C)(C)C)cc(CCCN)n2)ccc1F
InChIInChI=1S/C22H30FN3O2/c1-15-12-17(7-8-19(15)23)20-14-16(13-18(26-20)6-5-10-24)9-11-25-21(27)28-22(2,3)4/h7-8,12-14H,5-6,9-11,24H2,1-4H3,(H,25,27)
InChIKeyUROKTSYUBSNLPY-UHFFFAOYSA-N
XLogP4.15
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-(3-aminopropyl)-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-(3-aminopropyl)-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]ethyl]carbamate (CID 144795636) is tert-butyl N-[2-[2-(3-aminopropyl)-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-(3-aminopropyl)-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-(3-aminopropyl)-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]ethyl]carbamate is Cc1cc(-c2cc(CCNC(=O)OC(C)(C)C)cc(CCCN)n2)ccc1F.
What is the InChIKey of tert-butyl N-[2-[2-(3-aminopropyl)-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]ethyl]carbamate?
The InChIKey is UROKTSYUBSNLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O2/c1-15-12-17(7-8-19(15)23)20-14-16(13-18(26-20)6-5-10-24)9-11-25-21(27)28-22(2,3)4/h7-8,12-14H,5-6,9-11,24H2,1-4H3,(H,25,27).
What are the key properties of tert-butyl N-[2-[2-(3-aminopropyl)-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]ethyl]carbamate?
tert-butyl N-[2-[2-(3-aminopropyl)-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]ethyl]carbamate has a molecular weight of 387.50 g/mol, XLogP of 4.15, 7 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-aminopropyl)-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]ethyl]carbamate is sourced from PubChem (CID 144795636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).