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

C24H23ClN4O4 — CID 30898786

IUPAC2-chloro-N-[2-[[4-(diethylamino)phenyl]carbamoyl]phenyl]-4-nitrobenzamide
SMILESCCN(CC)c1ccc(NC(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C24H23ClN4O4/c1-3-28(4-2)17-11-9-16(10-12-17)26-24(31)20-7-5-6-8-22(20)27-23(30)19-14-13-18(29(32)33)15-21(19)25/h5-15H,3-4H2,1-2H3,(H,26,31)(H,27,30)
InChIKeyXVMGXWDDYUZJIK-UHFFFAOYSA-N
MW466.93 g/mol
LogP5.60
Rot. Bonds8

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

2-chloro-N-[2-[[4-(diethylamino)phenyl]carbamoyl]phenyl]-4-nitrobenzamide (PubChem CID 30898786) has the molecular formula C24H23ClN4O4 and a molecular weight of 466.93 g/mol. Its IUPAC name is 2-chloro-N-[2-[[4-(diethylamino)phenyl]carbamoyl]phenyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[[4-(diethylamino)phenyl]carbamoyl]phenyl]-4-nitrobenzamide
PubChem CID30898786
Molecular FormulaC24H23ClN4O4
Molecular Weight466.93 g/mol
Exact Mass466.14
IUPAC Name2-chloro-N-[2-[[4-(diethylamino)phenyl]carbamoyl]phenyl]-4-nitrobenzamide
SMILESCCN(CC)c1ccc(NC(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C24H23ClN4O4/c1-3-28(4-2)17-11-9-16(10-12-17)26-24(31)20-7-5-6-8-22(20)27-23(30)19-14-13-18(29(32)33)15-21(19)25/h5-15H,3-4H2,1-2H3,(H,26,31)(H,27,30)
InChIKeyXVMGXWDDYUZJIK-UHFFFAOYSA-N
XLogP5.60
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.93
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[4-(diethylamino)phenyl]-4-nitrobenzamide
CID 723709
N-(2-acetylphenyl)-2-chloro-4-nitrobenzamide
CID 8749599
2-chloro-4-nitro-N-[2-[(4-propan-2-yloxyphenyl)carbamoyl]phenyl]benzamide
CID 55972675
2-chloro-4-nitro-N-[2-(propylcarbamoyl)phenyl]benzamide
CID 8750879
2-chloro-N-[2-[methyl(3-phenylpropyl)carbamoyl]phenyl]-4-nitrobenzamide
CID 55961225
N-[2-[[4-(diethylamino)phenyl]carbamoyl]phenyl]-5-nitrofuran-2-carboxamide
CID 30898789
2-chloro-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]-4-nitrobenzamide
CID 23095989
2-chloro-N-[2-[3-(N-methylanilino)propylcarbamoyl]phenyl]-4-nitrobenzamide
CID 29239514
2-chloro-4-nitro-N-[2-(3-phenylprop-2-ynylcarbamoyl)phenyl]benzamide
CID 24675881
2-chloro-N-[4-[[4-[(2-chloro-4-nitrobenzoyl)amino]phenyl]methyl]phenyl]-4-nitrobenzamide
CID 5192048
2-chloro-4-nitro-N-[2-[(3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]phenyl]benzamide
CID 24674094
N-(4-acetylphenyl)-2-chloro-4-nitrobenzamide
CID 773732

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[[4-(diethylamino)phenyl]carbamoyl]phenyl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[2-[[4-(diethylamino)phenyl]carbamoyl]phenyl]-4-nitrobenzamide (CID 30898786) is 2-chloro-N-[2-[[4-(diethylamino)phenyl]carbamoyl]phenyl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[2-[[4-(diethylamino)phenyl]carbamoyl]phenyl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[2-[[4-(diethylamino)phenyl]carbamoyl]phenyl]-4-nitrobenzamide is CCN(CC)c1ccc(NC(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1.
What is the InChIKey of 2-chloro-N-[2-[[4-(diethylamino)phenyl]carbamoyl]phenyl]-4-nitrobenzamide?
The InChIKey is XVMGXWDDYUZJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O4/c1-3-28(4-2)17-11-9-16(10-12-17)26-24(31)20-7-5-6-8-22(20)27-23(30)19-14-13-18(29(32)33)15-21(19)25/h5-15H,3-4H2,1-2H3,(H,26,31)(H,27,30).
What are the key properties of 2-chloro-N-[2-[[4-(diethylamino)phenyl]carbamoyl]phenyl]-4-nitrobenzamide?
2-chloro-N-[2-[[4-(diethylamino)phenyl]carbamoyl]phenyl]-4-nitrobenzamide has a molecular weight of 466.93 g/mol, XLogP of 5.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[[4-(diethylamino)phenyl]carbamoyl]phenyl]-4-nitrobenzamide is sourced from PubChem (CID 30898786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).