2-[[2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide

C25H25ClN4O4 — CID 16961179

IUPAC2-[[2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide
SMILESCc1ccc(CNC(=O)c2ccccc2NC(=O)CN(C)Cc2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C25H25ClN4O4/c1-17-7-9-18(10-8-17)14-27-25(32)21-5-3-4-6-23(21)28-24(31)16-29(2)15-19-13-20(30(33)34)11-12-22(19)26/h3-13H,14-16H2,1-2H3,(H,27,32)(H,28,31)
InChIKeyKGDDWAUGVCDPSN-UHFFFAOYSA-N
MW480.95 g/mol
LogP4.56
Rot. Bonds9

About 2-[[2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide

2-[[2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide (PubChem CID 16961179) has the molecular formula C25H25ClN4O4 and a molecular weight of 480.95 g/mol. Its IUPAC name is 2-[[2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide.

Molecular Properties

Compound Name2-[[2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide
PubChem CID16961179
Molecular FormulaC25H25ClN4O4
Molecular Weight480.95 g/mol
Exact Mass480.16
IUPAC Name2-[[2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide
SMILESCc1ccc(CNC(=O)c2ccccc2NC(=O)CN(C)Cc2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C25H25ClN4O4/c1-17-7-9-18(10-8-17)14-27-25(32)21-5-3-4-6-23(21)28-24(31)16-29(2)15-19-13-20(30(33)34)11-12-22(19)26/h3-13H,14-16H2,1-2H3,(H,27,32)(H,28,31)
InChIKeyKGDDWAUGVCDPSN-UHFFFAOYSA-N
XLogP4.56
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.95
LogP ≤ 54.56
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

2-[(2-chlorophenyl)methyl-methylamino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 9057976
N-benzyl-2-[[2-(4-nitrophenyl)acetyl]amino]benzamide
CID 3656947
N-[(4-methylphenyl)methyl]-2-[(4-nitrophenyl)sulfonylamino]benzamide
CID 17319797
2-[benzyl(methyl)amino]-N-(2-chloro-4-nitrophenyl)acetamide
CID 8901305
N-benzyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]benzamide
CID 2301794
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide
CID 78830728
N-(2-chloro-5-nitrophenyl)-2-(4-methylphenyl)acetamide
CID 889214
2-[[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide
CID 135600528
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]acetamide
CID 24682232
N-benzyl-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 126031695
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-(furan-2-ylmethyl)acetamide
CID 17407249
2-[(2-methoxy-5-nitrophenyl)sulfonylamino]-N-[(4-methylphenyl)methyl]benzamide
CID 24502128

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide?
The IUPAC name of 2-[[2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide (CID 16961179) is 2-[[2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide.
What is the SMILES notation for 2-[[2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide?
The canonical SMILES for 2-[[2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide is Cc1ccc(CNC(=O)c2ccccc2NC(=O)CN(C)Cc2cc([N+](=O)[O-])ccc2Cl)cc1.
What is the InChIKey of 2-[[2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide?
The InChIKey is KGDDWAUGVCDPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O4/c1-17-7-9-18(10-8-17)14-27-25(32)21-5-3-4-6-23(21)28-24(31)16-29(2)15-19-13-20(30(33)34)11-12-22(19)26/h3-13H,14-16H2,1-2H3,(H,27,32)(H,28,31).
What are the key properties of 2-[[2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide?
2-[[2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide has a molecular weight of 480.95 g/mol, XLogP of 4.56, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide is sourced from PubChem (CID 16961179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).