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

C24H26N2O5 — CID 127048463

IUPACtert-butyl N-[2-[[(1-hydroxy-3,4-dioxonaphthalen-2-yl)-phenylmethyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(C1=C(O)c2ccccc2C(=O)C1=O)c1ccccc1
InChIInChI=1S/C24H26N2O5/c1-24(2,3)31-23(30)26-14-13-25-19(15-9-5-4-6-10-15)18-20(27)16-11-7-8-12-17(16)21(28)22(18)29/h4-12,19,25,27H,13-14H2,1-3H3,(H,26,30)
InChIKeyVQBJOHQDSYCKQS-UHFFFAOYSA-N
MW422.48 g/mol
LogP3.58
Rot. Bonds6

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

tert-butyl N-[2-[[(1-hydroxy-3,4-dioxonaphthalen-2-yl)-phenylmethyl]amino]ethyl]carbamate (PubChem CID 127048463) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is tert-butyl N-[2-[[(1-hydroxy-3,4-dioxonaphthalen-2-yl)-phenylmethyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(1-hydroxy-3,4-dioxonaphthalen-2-yl)-phenylmethyl]amino]ethyl]carbamate
PubChem CID127048463
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Nametert-butyl N-[2-[[(1-hydroxy-3,4-dioxonaphthalen-2-yl)-phenylmethyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(C1=C(O)c2ccccc2C(=O)C1=O)c1ccccc1
InChIInChI=1S/C24H26N2O5/c1-24(2,3)31-23(30)26-14-13-25-19(15-9-5-4-6-10-15)18-20(27)16-11-7-8-12-17(16)21(28)22(18)29/h4-12,19,25,27H,13-14H2,1-3H3,(H,26,30)
InChIKeyVQBJOHQDSYCKQS-UHFFFAOYSA-N
XLogP3.58
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.58
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-[2-[[(1-hydroxy-3,4-dioxonaphthalen-2-yl)-phenylmethyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[(1-hydroxy-3,4-dioxonaphthalen-2-yl)-phenylmethyl]amino]ethyl]carbamate (CID 127048463) is tert-butyl N-[2-[[(1-hydroxy-3,4-dioxonaphthalen-2-yl)-phenylmethyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[(1-hydroxy-3,4-dioxonaphthalen-2-yl)-phenylmethyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[(1-hydroxy-3,4-dioxonaphthalen-2-yl)-phenylmethyl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNC(C1=C(O)c2ccccc2C(=O)C1=O)c1ccccc1.
What is the InChIKey of tert-butyl N-[2-[[(1-hydroxy-3,4-dioxonaphthalen-2-yl)-phenylmethyl]amino]ethyl]carbamate?
The InChIKey is VQBJOHQDSYCKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-24(2,3)31-23(30)26-14-13-25-19(15-9-5-4-6-10-15)18-20(27)16-11-7-8-12-17(16)21(28)22(18)29/h4-12,19,25,27H,13-14H2,1-3H3,(H,26,30).
What are the key properties of tert-butyl N-[2-[[(1-hydroxy-3,4-dioxonaphthalen-2-yl)-phenylmethyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[(1-hydroxy-3,4-dioxonaphthalen-2-yl)-phenylmethyl]amino]ethyl]carbamate has a molecular weight of 422.48 g/mol, XLogP of 3.58, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(1-hydroxy-3,4-dioxonaphthalen-2-yl)-phenylmethyl]amino]ethyl]carbamate is sourced from PubChem (CID 127048463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).