2-chloro-N-[4-(diethylamino)phenyl]-4-nitrobenzamide

C17H18ClN3O3 — CID 723709

IUPAC2-chloro-N-[4-(diethylamino)phenyl]-4-nitrobenzamide
SMILESCCN(CC)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C17H18ClN3O3/c1-3-20(4-2)13-7-5-12(6-8-13)19-17(22)15-10-9-14(21(23)24)11-16(15)18/h5-11H,3-4H2,1-2H3,(H,19,22)
InChIKeyVMWRYROQZCINRM-UHFFFAOYSA-N
MW347.80 g/mol
LogP4.35
Rot. Bonds6

About 2-chloro-N-[4-(diethylamino)phenyl]-4-nitrobenzamide

2-chloro-N-[4-(diethylamino)phenyl]-4-nitrobenzamide (PubChem CID 723709) has the molecular formula C17H18ClN3O3 and a molecular weight of 347.80 g/mol. Its IUPAC name is 2-chloro-N-[4-(diethylamino)phenyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[4-(diethylamino)phenyl]-4-nitrobenzamide
PubChem CID723709
Molecular FormulaC17H18ClN3O3
Molecular Weight347.80 g/mol
Exact Mass347.10
IUPAC Name2-chloro-N-[4-(diethylamino)phenyl]-4-nitrobenzamide
SMILESCCN(CC)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C17H18ClN3O3/c1-3-20(4-2)13-7-5-12(6-8-13)19-17(22)15-10-9-14(21(23)24)11-16(15)18/h5-11H,3-4H2,1-2H3,(H,19,22)
InChIKeyVMWRYROQZCINRM-UHFFFAOYSA-N
XLogP4.35
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[2-[[4-(diethylamino)phenyl]carbamoyl]phenyl]-4-nitrobenzamide
CID 30898786
2-chloro-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]-4-nitrobenzamide
CID 23095989
2-chloro-N-[4-[[4-[(2-chloro-4-nitrobenzoyl)amino]phenyl]methyl]phenyl]-4-nitrobenzamide
CID 5192048
N-(4-acetylphenyl)-2-chloro-4-nitrobenzamide
CID 773732
N-[4-(diethylamino)phenyl]-2-methoxy-5-nitrobenzamide
CID 46410238
2-chloro-N-[4-[(1R)-1-hydroxyethyl]phenyl]-4-nitrobenzamide
CID 100803493
ethyl 2-chloro-4-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 92671761
2-chloro-N-[4-(dimethylamino)phenyl]-5-nitrobenzamide
CID 874261
N-(4-carbamoylphenyl)-2-chloro-4-nitrobenzamide
CID 819437
2-chloro-N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-4-nitrobenzamide
CID 4585295
2-chloro-4-nitro-N-(4-sulfamoylphenyl)benzamide
CID 1350235
2-chloro-4-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2988054

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(diethylamino)phenyl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[4-(diethylamino)phenyl]-4-nitrobenzamide (CID 723709) is 2-chloro-N-[4-(diethylamino)phenyl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[4-(diethylamino)phenyl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[4-(diethylamino)phenyl]-4-nitrobenzamide is CCN(CC)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1.
What is the InChIKey of 2-chloro-N-[4-(diethylamino)phenyl]-4-nitrobenzamide?
The InChIKey is VMWRYROQZCINRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3/c1-3-20(4-2)13-7-5-12(6-8-13)19-17(22)15-10-9-14(21(23)24)11-16(15)18/h5-11H,3-4H2,1-2H3,(H,19,22).
What are the key properties of 2-chloro-N-[4-(diethylamino)phenyl]-4-nitrobenzamide?
2-chloro-N-[4-(diethylamino)phenyl]-4-nitrobenzamide has a molecular weight of 347.80 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-(diethylamino)phenyl]-4-nitrobenzamide is sourced from PubChem (CID 723709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).