N-[tert-butyl-[(4-nitrobenzoyl)amino]carbamoyl]-2,5-dichlorobenzamide

C19H18Cl2N4O5 — CID 140969484

IUPACN-[tert-butyl-[(4-nitrobenzoyl)amino]carbamoyl]-2,5-dichlorobenzamide
SMILESCC(C)(C)N(NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)NC(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C19H18Cl2N4O5/c1-19(2,3)24(23-16(26)11-4-7-13(8-5-11)25(29)30)18(28)22-17(27)14-10-12(20)6-9-15(14)21/h4-10H,1-3H3,(H,23,26)(H,22,27,28)
InChIKeyLRRNEICKPMRAMH-UHFFFAOYSA-N
MW453.28 g/mol
LogP4.20
Rot. Bonds3

About N-[tert-butyl-[(4-nitrobenzoyl)amino]carbamoyl]-2,5-dichlorobenzamide

N-[tert-butyl-[(4-nitrobenzoyl)amino]carbamoyl]-2,5-dichlorobenzamide (PubChem CID 140969484) has the molecular formula C19H18Cl2N4O5 and a molecular weight of 453.28 g/mol. Its IUPAC name is N-[tert-butyl-[(4-nitrobenzoyl)amino]carbamoyl]-2,5-dichlorobenzamide.

Molecular Properties

Compound NameN-[tert-butyl-[(4-nitrobenzoyl)amino]carbamoyl]-2,5-dichlorobenzamide
PubChem CID140969484
Molecular FormulaC19H18Cl2N4O5
Molecular Weight453.28 g/mol
Exact Mass452.07
IUPAC NameN-[tert-butyl-[(4-nitrobenzoyl)amino]carbamoyl]-2,5-dichlorobenzamide
SMILESCC(C)(C)N(NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)NC(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C19H18Cl2N4O5/c1-19(2,3)24(23-16(26)11-4-7-13(8-5-11)25(29)30)18(28)22-17(27)14-10-12(20)6-9-15(14)21/h4-10H,1-3H3,(H,23,26)(H,22,27,28)
InChIKeyLRRNEICKPMRAMH-UHFFFAOYSA-N
XLogP4.20
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.28
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[[tert-butyl-(4-nitrobenzoyl)amino]carbamoyl]-2,5-dichlorobenzamide
CID 159338091
2,4-dichloro-N'-(4-nitrobenzoyl)benzohydrazide
CID 3591876
N-[3-[2-(2,5-dichlorobenzoyl)hydrazinyl]-3-oxopropyl]-4-nitrobenzamide
CID 18229739
N-tert-butyl-3,4-dichloro-N'-(4-chlorobenzoyl)benzohydrazide;trihydrochloride
CID 173294617
3,4-dichloro-N'-(4-nitrobenzoyl)benzohydrazide
CID 3339172
N-tert-butyl-2-chloro-N'-(4-chlorobenzoyl)benzohydrazide
CID 14626547
4-chloro-N-(2-chloro-5-nitrophenyl)benzamide
CID 720125
4-chloro-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]benzamide
CID 5396833
N-(4-chloro-2-fluorophenyl)-4-nitrobenzamide
CID 4173118
N-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]-4-nitrobenzamide
CID 5438350
[(4-chlorobenzoyl)amino] 2-chloro-5-nitrobenzoate
CID 2278448
N-[2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propyl]-4-nitrobenzamide
CID 4047461

Frequently Asked Questions

What is the IUPAC name of N-[tert-butyl-[(4-nitrobenzoyl)amino]carbamoyl]-2,5-dichlorobenzamide?
The IUPAC name of N-[tert-butyl-[(4-nitrobenzoyl)amino]carbamoyl]-2,5-dichlorobenzamide (CID 140969484) is N-[tert-butyl-[(4-nitrobenzoyl)amino]carbamoyl]-2,5-dichlorobenzamide.
What is the SMILES notation for N-[tert-butyl-[(4-nitrobenzoyl)amino]carbamoyl]-2,5-dichlorobenzamide?
The canonical SMILES for N-[tert-butyl-[(4-nitrobenzoyl)amino]carbamoyl]-2,5-dichlorobenzamide is CC(C)(C)N(NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)NC(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of N-[tert-butyl-[(4-nitrobenzoyl)amino]carbamoyl]-2,5-dichlorobenzamide?
The InChIKey is LRRNEICKPMRAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N4O5/c1-19(2,3)24(23-16(26)11-4-7-13(8-5-11)25(29)30)18(28)22-17(27)14-10-12(20)6-9-15(14)21/h4-10H,1-3H3,(H,23,26)(H,22,27,28).
What are the key properties of N-[tert-butyl-[(4-nitrobenzoyl)amino]carbamoyl]-2,5-dichlorobenzamide?
N-[tert-butyl-[(4-nitrobenzoyl)amino]carbamoyl]-2,5-dichlorobenzamide has a molecular weight of 453.28 g/mol, XLogP of 4.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[tert-butyl-[(4-nitrobenzoyl)amino]carbamoyl]-2,5-dichlorobenzamide is sourced from PubChem (CID 140969484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).