2-[[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]methyl]-4-nitrophenolate

C20H22N3O6- — CID 9090996

IUPAC2-[[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]methyl]-4-nitrophenolate
SMILESCC(C)(C)OC(=O)NCc1ccc(C(=O)NCc2cc([N+](=O)[O-])ccc2[O-])cc1
InChIInChI=1S/C20H23N3O6/c1-20(2,3)29-19(26)22-11-13-4-6-14(7-5-13)18(25)21-12-15-10-16(23(27)28)8-9-17(15)24/h4-10,24H,11-12H2,1-3H3,(H,21,25)(H,22,26)/p-1
InChIKeyDUQPDQXHLNKGJC-UHFFFAOYSA-M
MW400.41 g/mol
LogP2.62
Rot. Bonds6

About 2-[[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]methyl]-4-nitrophenolate

2-[[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]methyl]-4-nitrophenolate (PubChem CID 9090996) has the molecular formula C20H22N3O6- and a molecular weight of 400.41 g/mol. Its IUPAC name is 2-[[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]methyl]-4-nitrophenolate.

Molecular Properties

Compound Name2-[[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]methyl]-4-nitrophenolate
PubChem CID9090996
Molecular FormulaC20H22N3O6-
Molecular Weight400.41 g/mol
Exact Mass400.15
IUPAC Name2-[[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]methyl]-4-nitrophenolate
SMILESCC(C)(C)OC(=O)NCc1ccc(C(=O)NCc2cc([N+](=O)[O-])ccc2[O-])cc1
InChIInChI=1S/C20H23N3O6/c1-20(2,3)29-19(26)22-11-13-4-6-14(7-5-13)18(25)21-12-15-10-16(23(27)28)8-9-17(15)24/h4-10,24H,11-12H2,1-3H3,(H,21,25)(H,22,26)/p-1
InChIKeyDUQPDQXHLNKGJC-UHFFFAOYSA-M
XLogP2.62
TPSA133.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[4-[2-(4-nitrophenyl)ethyl]phenyl]methyl]carbamate
CID 174249930
2-[[(3-methoxy-4-methylbenzoyl)amino]methyl]-4-nitrophenolate
CID 9090952
tert-butyl N-[[4-[(4-cyanophenyl)methylcarbamoyl]phenyl]methyl]carbamate
CID 46591116
2-[[(4-bromo-3,5-dimethoxybenzoyl)amino]methyl]-4-nitrophenolate
CID 9090958
tert-butyl N-[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl]carbamate
CID 118158794
N-[(4-ethylphenyl)methyl]-4-nitrobenzamide
CID 71822483
diethyl-[[4-[[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]methyl]phenyl]methyl]azanium
CID 8948701
tert-butyl N-[(3-hydroxy-5-nitrophenyl)methyl]carbamate
CID 170647020
tert-butyl N-[[3-[[(4-nitrophenyl)sulfonylamino]methyl]phenyl]methyl]carbamate
CID 178147602
4-nitro-N-(pyridin-4-ylmethyl)benzamide
CID 2164802
N-[(4-fluorophenyl)methyl]-4-nitrobenzamide
CID 1101313
N-[(4-nitrophenyl)methyl]-4-sulfamoylbenzamide
CID 10314877

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]methyl]-4-nitrophenolate?
The IUPAC name of 2-[[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]methyl]-4-nitrophenolate (CID 9090996) is 2-[[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]methyl]-4-nitrophenolate.
What is the SMILES notation for 2-[[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]methyl]-4-nitrophenolate?
The canonical SMILES for 2-[[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]methyl]-4-nitrophenolate is CC(C)(C)OC(=O)NCc1ccc(C(=O)NCc2cc([N+](=O)[O-])ccc2[O-])cc1.
What is the InChIKey of 2-[[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]methyl]-4-nitrophenolate?
The InChIKey is DUQPDQXHLNKGJC-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H23N3O6/c1-20(2,3)29-19(26)22-11-13-4-6-14(7-5-13)18(25)21-12-15-10-16(23(27)28)8-9-17(15)24/h4-10,24H,11-12H2,1-3H3,(H,21,25)(H,22,26)/p-1.
What are the key properties of 2-[[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]methyl]-4-nitrophenolate?
2-[[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]methyl]-4-nitrophenolate has a molecular weight of 400.41 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]methyl]-4-nitrophenolate is sourced from PubChem (CID 9090996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).