tert-butyl N-[5-[[2-amino-5-(morpholin-4-ylmethyl)anilino]oxymethyl]-1H-pyrazol-4-yl]carbamate

C20H30N6O4 — CID 88585637

IUPACtert-butyl N-[5-[[2-amino-5-(morpholin-4-ylmethyl)anilino]oxymethyl]-1H-pyrazol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cn[nH]c1CONc1cc(CN2CCOCC2)ccc1N
InChIInChI=1S/C20H30N6O4/c1-20(2,3)30-19(27)23-17-11-22-24-18(17)13-29-25-16-10-14(4-5-15(16)21)12-26-6-8-28-9-7-26/h4-5,10-11,25H,6-9,12-13,21H2,1-3H3,(H,22,24)(H,23,27)
InChIKeyTUIGPHVFRXATJE-UHFFFAOYSA-N
MW418.50 g/mol
LogP2.71
Rot. Bonds7

About tert-butyl N-[5-[[2-amino-5-(morpholin-4-ylmethyl)anilino]oxymethyl]-1H-pyrazol-4-yl]carbamate

tert-butyl N-[5-[[2-amino-5-(morpholin-4-ylmethyl)anilino]oxymethyl]-1H-pyrazol-4-yl]carbamate (PubChem CID 88585637) has the molecular formula C20H30N6O4 and a molecular weight of 418.50 g/mol. Its IUPAC name is tert-butyl N-[5-[[2-amino-5-(morpholin-4-ylmethyl)anilino]oxymethyl]-1H-pyrazol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[2-amino-5-(morpholin-4-ylmethyl)anilino]oxymethyl]-1H-pyrazol-4-yl]carbamate
PubChem CID88585637
Molecular FormulaC20H30N6O4
Molecular Weight418.50 g/mol
Exact Mass418.23
IUPAC Nametert-butyl N-[5-[[2-amino-5-(morpholin-4-ylmethyl)anilino]oxymethyl]-1H-pyrazol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cn[nH]c1CONc1cc(CN2CCOCC2)ccc1N
InChIInChI=1S/C20H30N6O4/c1-20(2,3)30-19(27)23-17-11-22-24-18(17)13-29-25-16-10-14(4-5-15(16)21)12-26-6-8-28-9-7-26/h4-5,10-11,25H,6-9,12-13,21H2,1-3H3,(H,22,24)(H,23,27)
InChIKeyTUIGPHVFRXATJE-UHFFFAOYSA-N
XLogP2.71
TPSA126.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[2-amino-4-(1H-pyrazol-5-yl)phenyl]piperidin-4-yl]carbamate
CID 69044350
tert-butyl 1-(2-nitro-4-(1H-pyrazol-5-yl)phenyl)piperidin-4-ylcarbamate
CID 69090602
N-[5-[[2-(methylamino)-4-(morpholin-4-ylmethyl)phenyl]iminomethyl]-1H-pyrazol-4-yl]formamide;N-methylcyclopropanamine
CID 143600815
N-[5-[[2-(methylamino)-4-(morpholin-4-ylmethyl)phenyl]iminomethyl]-1H-pyrazol-4-yl]formamide
CID 143600816

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[2-amino-5-(morpholin-4-ylmethyl)anilino]oxymethyl]-1H-pyrazol-4-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[[2-amino-5-(morpholin-4-ylmethyl)anilino]oxymethyl]-1H-pyrazol-4-yl]carbamate (CID 88585637) is tert-butyl N-[5-[[2-amino-5-(morpholin-4-ylmethyl)anilino]oxymethyl]-1H-pyrazol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[[2-amino-5-(morpholin-4-ylmethyl)anilino]oxymethyl]-1H-pyrazol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[[2-amino-5-(morpholin-4-ylmethyl)anilino]oxymethyl]-1H-pyrazol-4-yl]carbamate is CC(C)(C)OC(=O)Nc1cn[nH]c1CONc1cc(CN2CCOCC2)ccc1N.
What is the InChIKey of tert-butyl N-[5-[[2-amino-5-(morpholin-4-ylmethyl)anilino]oxymethyl]-1H-pyrazol-4-yl]carbamate?
The InChIKey is TUIGPHVFRXATJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O4/c1-20(2,3)30-19(27)23-17-11-22-24-18(17)13-29-25-16-10-14(4-5-15(16)21)12-26-6-8-28-9-7-26/h4-5,10-11,25H,6-9,12-13,21H2,1-3H3,(H,22,24)(H,23,27).
What are the key properties of tert-butyl N-[5-[[2-amino-5-(morpholin-4-ylmethyl)anilino]oxymethyl]-1H-pyrazol-4-yl]carbamate?
tert-butyl N-[5-[[2-amino-5-(morpholin-4-ylmethyl)anilino]oxymethyl]-1H-pyrazol-4-yl]carbamate has a molecular weight of 418.50 g/mol, XLogP of 2.71, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[2-amino-5-(morpholin-4-ylmethyl)anilino]oxymethyl]-1H-pyrazol-4-yl]carbamate is sourced from PubChem (CID 88585637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).