2-nitro-1-N,1-N,4-N,4-N-tetra(propan-2-yl)benzene-1,4-dicarboxamide

C20H31N3O4 — CID 134117698

IUPAC2-nitro-1-N,1-N,4-N,4-N-tetra(propan-2-yl)benzene-1,4-dicarboxamide
SMILESCC(C)N(C(=O)c1ccc(C(=O)N(C(C)C)C(C)C)c([N+](=O)[O-])c1)C(C)C
InChIInChI=1S/C20H31N3O4/c1-12(2)21(13(3)4)19(24)16-9-10-17(18(11-16)23(26)27)20(25)22(14(5)6)15(7)8/h9-15H,1-8H3
InChIKeyWNMQZTOTRSOJJL-UHFFFAOYSA-N
MW377.49 g/mol
LogP4.11
Rot. Bonds7

About 2-nitro-1-N,1-N,4-N,4-N-tetra(propan-2-yl)benzene-1,4-dicarboxamide

2-nitro-1-N,1-N,4-N,4-N-tetra(propan-2-yl)benzene-1,4-dicarboxamide (PubChem CID 134117698) has the molecular formula C20H31N3O4 and a molecular weight of 377.49 g/mol. Its IUPAC name is 2-nitro-1-N,1-N,4-N,4-N-tetra(propan-2-yl)benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name2-nitro-1-N,1-N,4-N,4-N-tetra(propan-2-yl)benzene-1,4-dicarboxamide
PubChem CID134117698
Molecular FormulaC20H31N3O4
Molecular Weight377.49 g/mol
Exact Mass377.23
IUPAC Name2-nitro-1-N,1-N,4-N,4-N-tetra(propan-2-yl)benzene-1,4-dicarboxamide
SMILESCC(C)N(C(=O)c1ccc(C(=O)N(C(C)C)C(C)C)c([N+](=O)[O-])c1)C(C)C
InChIInChI=1S/C20H31N3O4/c1-12(2)21(13(3)4)19(24)16-9-10-17(18(11-16)23(26)27)20(25)22(14(5)6)15(7)8/h9-15H,1-8H3
InChIKeyWNMQZTOTRSOJJL-UHFFFAOYSA-N
XLogP4.11
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

4-[2-amino-4-[di(propan-2-yl)carbamoyl]-6-nitrophenyl]benzoate
CID 22445233
3-chloro-N-methyl-4-nitro-N-propan-2-ylbenzamide
CID 82781173
2-nitro-1-N,1-N,4-N,4-N-tetrakis(prop-2-ynyl)benzene-1,4-dicarboxamide
CID 134117537
N-methyl-4-(3-methylbutylsulfanyl)-3-nitro-N-propan-2-ylbenzamide
CID 78843877
N,4-dimethyl-3-nitro-N-(1-phenylethyl)benzamide
CID 46564802
4-hydroxy-N,N-dimethyl-3-nitrobenzamide
CID 82993461
N-cyclohexyl-4-fluoro-3-nitro-N-propan-2-ylbenzamide
CID 58376199
N,N-di(butan-2-yl)-4-chloro-3,5-dinitrobenzamide
CID 4089041
4-methyl-N,N-bis(3-methylbutyl)-3-nitrobenzamide
CID 60520289
4-amino-N-cyclopropyl-N-(2-methylpropyl)-3-nitrobenzamide
CID 62159538
N,3-dimethyl-N-[1-(4-methylphenyl)ethyl]-4-nitrobenzamide
CID 134054215
N-(2-hydroxyethyl)-3-methyl-4-nitro-N-propan-2-ylbenzamide
CID 43573129

Frequently Asked Questions

What is the IUPAC name of 2-nitro-1-N,1-N,4-N,4-N-tetra(propan-2-yl)benzene-1,4-dicarboxamide?
The IUPAC name of 2-nitro-1-N,1-N,4-N,4-N-tetra(propan-2-yl)benzene-1,4-dicarboxamide (CID 134117698) is 2-nitro-1-N,1-N,4-N,4-N-tetra(propan-2-yl)benzene-1,4-dicarboxamide.
What is the SMILES notation for 2-nitro-1-N,1-N,4-N,4-N-tetra(propan-2-yl)benzene-1,4-dicarboxamide?
The canonical SMILES for 2-nitro-1-N,1-N,4-N,4-N-tetra(propan-2-yl)benzene-1,4-dicarboxamide is CC(C)N(C(=O)c1ccc(C(=O)N(C(C)C)C(C)C)c([N+](=O)[O-])c1)C(C)C.
What is the InChIKey of 2-nitro-1-N,1-N,4-N,4-N-tetra(propan-2-yl)benzene-1,4-dicarboxamide?
The InChIKey is WNMQZTOTRSOJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4/c1-12(2)21(13(3)4)19(24)16-9-10-17(18(11-16)23(26)27)20(25)22(14(5)6)15(7)8/h9-15H,1-8H3.
What are the key properties of 2-nitro-1-N,1-N,4-N,4-N-tetra(propan-2-yl)benzene-1,4-dicarboxamide?
2-nitro-1-N,1-N,4-N,4-N-tetra(propan-2-yl)benzene-1,4-dicarboxamide has a molecular weight of 377.49 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-1-N,1-N,4-N,4-N-tetra(propan-2-yl)benzene-1,4-dicarboxamide is sourced from PubChem (CID 134117698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).