3-chloro-N-[3-[[4-(diethylaminomethyl)benzoyl]amino]-4-methylphenyl]-2-nitrobenzamide

C26H27ClN4O4 — CID 22291023

IUPAC3-chloro-N-[3-[[4-(diethylaminomethyl)benzoyl]amino]-4-methylphenyl]-2-nitrobenzamide
SMILESCCN(CC)Cc1ccc(C(=O)Nc2cc(NC(=O)c3cccc(Cl)c3[N+](=O)[O-])ccc2C)cc1
InChIInChI=1S/C26H27ClN4O4/c1-4-30(5-2)16-18-10-12-19(13-11-18)25(32)29-23-15-20(14-9-17(23)3)28-26(33)21-7-6-8-22(27)24(21)31(34)35/h6-15H,4-5,16H2,1-3H3,(H,28,33)(H,29,32)
InChIKeyUWWUHKXYZRVHTK-UHFFFAOYSA-N
MW494.98 g/mol
LogP5.90
Rot. Bonds9

About 3-chloro-N-[3-[[4-(diethylaminomethyl)benzoyl]amino]-4-methylphenyl]-2-nitrobenzamide

3-chloro-N-[3-[[4-(diethylaminomethyl)benzoyl]amino]-4-methylphenyl]-2-nitrobenzamide (PubChem CID 22291023) has the molecular formula C26H27ClN4O4 and a molecular weight of 494.98 g/mol. Its IUPAC name is 3-chloro-N-[3-[[4-(diethylaminomethyl)benzoyl]amino]-4-methylphenyl]-2-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-[3-[[4-(diethylaminomethyl)benzoyl]amino]-4-methylphenyl]-2-nitrobenzamide
PubChem CID22291023
Molecular FormulaC26H27ClN4O4
Molecular Weight494.98 g/mol
Exact Mass494.17
IUPAC Name3-chloro-N-[3-[[4-(diethylaminomethyl)benzoyl]amino]-4-methylphenyl]-2-nitrobenzamide
SMILESCCN(CC)Cc1ccc(C(=O)Nc2cc(NC(=O)c3cccc(Cl)c3[N+](=O)[O-])ccc2C)cc1
InChIInChI=1S/C26H27ClN4O4/c1-4-30(5-2)16-18-10-12-19(13-11-18)25(32)29-23-15-20(14-9-17(23)3)28-26(33)21-7-6-8-22(27)24(21)31(34)35/h6-15H,4-5,16H2,1-3H3,(H,28,33)(H,29,32)
InChIKeyUWWUHKXYZRVHTK-UHFFFAOYSA-N
XLogP5.90
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.98
LogP ≤ 55.90
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-[3-[[4-(diethylaminomethyl)benzoyl]amino]-4-methylphenyl]-3-morpholin-4-yl-2-nitrobenzamide
CID 22291010
3-chloro-N-(2-methyl-5-nitrophenyl)-2-nitrobenzamide
CID 22238135
N-[3-[[4-(diethylaminomethyl)benzoyl]amino]-4-methylphenyl]-2-fluoro-5-pyrrolidin-1-ylbenzamide
CID 152523189
N-(3-chlorophenyl)-4-(diethylaminomethyl)benzamide
CID 46435319
N-[4-(diethylaminomethyl)phenyl]-3-methyl-4-nitrobenzamide
CID 959332
N-[4-methyl-3-[(4-nitrobenzoyl)amino]phenyl]-4-nitrobenzamide
CID 4607530
3-chloro-N-(3-iodophenyl)-2-nitrobenzamide
CID 79821868
4-(diethylaminomethyl)-N-(3-ethynylphenyl)benzamide
CID 46426668
N-(5-benzamido-2-methylphenyl)-4-(chloromethyl)benzamide
CID 22291056
N-[4-[[4-(diethylaminomethyl)benzoyl]amino]-3-(trifluoromethyl)phenyl]-2-fluorobenzamide
CID 55765297
3-[[4-(diethylaminomethyl)benzoyl]amino]-4-methyl-N-(4-morpholin-4-ylphenyl)benzamide
CID 174437444
2-chloro-N-[4-[(3,4-dimethylphenyl)carbamoyl]phenyl]benzamide
CID 2990559

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[[4-(diethylaminomethyl)benzoyl]amino]-4-methylphenyl]-2-nitrobenzamide?
The IUPAC name of 3-chloro-N-[3-[[4-(diethylaminomethyl)benzoyl]amino]-4-methylphenyl]-2-nitrobenzamide (CID 22291023) is 3-chloro-N-[3-[[4-(diethylaminomethyl)benzoyl]amino]-4-methylphenyl]-2-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-[3-[[4-(diethylaminomethyl)benzoyl]amino]-4-methylphenyl]-2-nitrobenzamide?
The canonical SMILES for 3-chloro-N-[3-[[4-(diethylaminomethyl)benzoyl]amino]-4-methylphenyl]-2-nitrobenzamide is CCN(CC)Cc1ccc(C(=O)Nc2cc(NC(=O)c3cccc(Cl)c3[N+](=O)[O-])ccc2C)cc1.
What is the InChIKey of 3-chloro-N-[3-[[4-(diethylaminomethyl)benzoyl]amino]-4-methylphenyl]-2-nitrobenzamide?
The InChIKey is UWWUHKXYZRVHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O4/c1-4-30(5-2)16-18-10-12-19(13-11-18)25(32)29-23-15-20(14-9-17(23)3)28-26(33)21-7-6-8-22(27)24(21)31(34)35/h6-15H,4-5,16H2,1-3H3,(H,28,33)(H,29,32).
What are the key properties of 3-chloro-N-[3-[[4-(diethylaminomethyl)benzoyl]amino]-4-methylphenyl]-2-nitrobenzamide?
3-chloro-N-[3-[[4-(diethylaminomethyl)benzoyl]amino]-4-methylphenyl]-2-nitrobenzamide has a molecular weight of 494.98 g/mol, XLogP of 5.90, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-[[4-(diethylaminomethyl)benzoyl]amino]-4-methylphenyl]-2-nitrobenzamide is sourced from PubChem (CID 22291023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).