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

C25H27N3O7 — CID 127052962

IUPACtert-butyl N-[3-[[(1-hydroxy-3,4-dioxonaphthalen-2-yl)-(4-nitrophenyl)methyl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNC(C1=C(O)c2ccccc2C(=O)C1=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H27N3O7/c1-25(2,3)35-24(32)27-14-6-13-26-20(15-9-11-16(12-10-15)28(33)34)19-21(29)17-7-4-5-8-18(17)22(30)23(19)31/h4-5,7-12,20,26,29H,6,13-14H2,1-3H3,(H,27,32)
InChIKeyXZTIHGGFBNNEMG-UHFFFAOYSA-N
MW481.51 g/mol
LogP3.88
Rot. Bonds8

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

tert-butyl N-[3-[[(1-hydroxy-3,4-dioxonaphthalen-2-yl)-(4-nitrophenyl)methyl]amino]propyl]carbamate (PubChem CID 127052962) has the molecular formula C25H27N3O7 and a molecular weight of 481.51 g/mol. Its IUPAC name is tert-butyl N-[3-[[(1-hydroxy-3,4-dioxonaphthalen-2-yl)-(4-nitrophenyl)methyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[(1-hydroxy-3,4-dioxonaphthalen-2-yl)-(4-nitrophenyl)methyl]amino]propyl]carbamate
PubChem CID127052962
Molecular FormulaC25H27N3O7
Molecular Weight481.51 g/mol
Exact Mass481.18
IUPAC Nametert-butyl N-[3-[[(1-hydroxy-3,4-dioxonaphthalen-2-yl)-(4-nitrophenyl)methyl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNC(C1=C(O)c2ccccc2C(=O)C1=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H27N3O7/c1-25(2,3)35-24(32)27-14-6-13-26-20(15-9-11-16(12-10-15)28(33)34)19-21(29)17-7-4-5-8-18(17)22(30)23(19)31/h4-5,7-12,20,26,29H,6,13-14H2,1-3H3,(H,27,32)
InChIKeyXZTIHGGFBNNEMG-UHFFFAOYSA-N
XLogP3.88
TPSA147.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

4-Hydroxy-3-[(3-nitroanilino)-(4-nitrophenyl)methyl]naphthalene-1,2-dione
CID 168272126
3-[Butylamino-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione
CID 44139966
3-[(Benzylamino)-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione
CID 44139967
tert-butyl N-[2-[[(1-hydroxy-3,4-dioxonaphthalen-2-yl)-phenylmethyl]amino]ethyl]carbamate
CID 127048463
tert-butyl N-[2-[[(1-hydroxy-3,4-dioxonaphthalen-2-yl)-(4-nitrophenyl)methyl]amino]ethyl]carbamate
CID 127048917
3-[(Benzylamino)-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione;hydrochloride
CID 127051602
tert-butyl N-[3-[[(1-hydroxy-3,4-dioxonaphthalen-2-yl)-phenylmethyl]amino]propyl]carbamate
CID 127052394
3-[(3-Chloropropylamino)-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione
CID 127052961
3-[Butylamino-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione;hydrochloride
CID 127052969
3-[(Heptylamino)-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione
CID 127052970
2-[(1R,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3,4,5-trifluorophenyl)propan-2-yl]-4-nitrobenzoic acid
CID 68909451
2-[(2S)-1-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-nitrobenzoic acid
CID 150589961

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(1-hydroxy-3,4-dioxonaphthalen-2-yl)-(4-nitrophenyl)methyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[(1-hydroxy-3,4-dioxonaphthalen-2-yl)-(4-nitrophenyl)methyl]amino]propyl]carbamate (CID 127052962) is tert-butyl N-[3-[[(1-hydroxy-3,4-dioxonaphthalen-2-yl)-(4-nitrophenyl)methyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[(1-hydroxy-3,4-dioxonaphthalen-2-yl)-(4-nitrophenyl)methyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[(1-hydroxy-3,4-dioxonaphthalen-2-yl)-(4-nitrophenyl)methyl]amino]propyl]carbamate is CC(C)(C)OC(=O)NCCCNC(C1=C(O)c2ccccc2C(=O)C1=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl N-[3-[[(1-hydroxy-3,4-dioxonaphthalen-2-yl)-(4-nitrophenyl)methyl]amino]propyl]carbamate?
The InChIKey is XZTIHGGFBNNEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O7/c1-25(2,3)35-24(32)27-14-6-13-26-20(15-9-11-16(12-10-15)28(33)34)19-21(29)17-7-4-5-8-18(17)22(30)23(19)31/h4-5,7-12,20,26,29H,6,13-14H2,1-3H3,(H,27,32).
What are the key properties of tert-butyl N-[3-[[(1-hydroxy-3,4-dioxonaphthalen-2-yl)-(4-nitrophenyl)methyl]amino]propyl]carbamate?
tert-butyl N-[3-[[(1-hydroxy-3,4-dioxonaphthalen-2-yl)-(4-nitrophenyl)methyl]amino]propyl]carbamate has a molecular weight of 481.51 g/mol, XLogP of 3.88, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[(1-hydroxy-3,4-dioxonaphthalen-2-yl)-(4-nitrophenyl)methyl]amino]propyl]carbamate is sourced from PubChem (CID 127052962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).