tert-butyl N-[3-[[(1-hydroxy-3,4-dioxonaphthalen-2-yl)-phenylmethyl]amino]propyl]carbamate

C25H28N2O5 — CID 127052394

IUPACtert-butyl N-[3-[[(1-hydroxy-3,4-dioxonaphthalen-2-yl)-phenylmethyl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNC(C1=C(O)c2ccccc2C(=O)C1=O)c1ccccc1
InChIInChI=1S/C25H28N2O5/c1-25(2,3)32-24(31)27-15-9-14-26-20(16-10-5-4-6-11-16)19-21(28)17-12-7-8-13-18(17)22(29)23(19)30/h4-8,10-13,20,26,28H,9,14-15H2,1-3H3,(H,27,31)
InChIKeyMUQMOKBUTAJNNE-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.97
Rot. Bonds7

About tert-butyl N-[3-[[(1-hydroxy-3,4-dioxonaphthalen-2-yl)-phenylmethyl]amino]propyl]carbamate

tert-butyl N-[3-[[(1-hydroxy-3,4-dioxonaphthalen-2-yl)-phenylmethyl]amino]propyl]carbamate (PubChem CID 127052394) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is tert-butyl N-[3-[[(1-hydroxy-3,4-dioxonaphthalen-2-yl)-phenylmethyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[(1-hydroxy-3,4-dioxonaphthalen-2-yl)-phenylmethyl]amino]propyl]carbamate
PubChem CID127052394
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Nametert-butyl N-[3-[[(1-hydroxy-3,4-dioxonaphthalen-2-yl)-phenylmethyl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNC(C1=C(O)c2ccccc2C(=O)C1=O)c1ccccc1
InChIInChI=1S/C25H28N2O5/c1-25(2,3)32-24(31)27-15-9-14-26-20(16-10-5-4-6-11-16)19-21(28)17-12-7-8-13-18(17)22(29)23(19)30/h4-8,10-13,20,26,28H,9,14-15H2,1-3H3,(H,27,31)
InChIKeyMUQMOKBUTAJNNE-UHFFFAOYSA-N
XLogP3.97
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(1-hydroxy-3,4-dioxonaphthalen-2-yl)-phenylmethyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[(1-hydroxy-3,4-dioxonaphthalen-2-yl)-phenylmethyl]amino]propyl]carbamate (CID 127052394) is tert-butyl N-[3-[[(1-hydroxy-3,4-dioxonaphthalen-2-yl)-phenylmethyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[(1-hydroxy-3,4-dioxonaphthalen-2-yl)-phenylmethyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[(1-hydroxy-3,4-dioxonaphthalen-2-yl)-phenylmethyl]amino]propyl]carbamate is CC(C)(C)OC(=O)NCCCNC(C1=C(O)c2ccccc2C(=O)C1=O)c1ccccc1.
What is the InChIKey of tert-butyl N-[3-[[(1-hydroxy-3,4-dioxonaphthalen-2-yl)-phenylmethyl]amino]propyl]carbamate?
The InChIKey is MUQMOKBUTAJNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-25(2,3)32-24(31)27-15-9-14-26-20(16-10-5-4-6-11-16)19-21(28)17-12-7-8-13-18(17)22(29)23(19)30/h4-8,10-13,20,26,28H,9,14-15H2,1-3H3,(H,27,31).
What are the key properties of tert-butyl N-[3-[[(1-hydroxy-3,4-dioxonaphthalen-2-yl)-phenylmethyl]amino]propyl]carbamate?
tert-butyl N-[3-[[(1-hydroxy-3,4-dioxonaphthalen-2-yl)-phenylmethyl]amino]propyl]carbamate has a molecular weight of 436.51 g/mol, XLogP of 3.97, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[(1-hydroxy-3,4-dioxonaphthalen-2-yl)-phenylmethyl]amino]propyl]carbamate is sourced from PubChem (CID 127052394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).