N,N'-bis[3-chloro-4-(2-nitroacetyl)phenyl]-3-phenylpentanediamide

C27H22Cl2N4O8 — CID 18541422

IUPACN,N'-bis[3-chloro-4-(2-nitroacetyl)phenyl]-3-phenylpentanediamide
SMILESO=C(CC(CC(=O)Nc1ccc(C(=O)C[N+](=O)[O-])c(Cl)c1)c1ccccc1)Nc1ccc(C(=O)C[N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C27H22Cl2N4O8/c28-22-12-18(6-8-20(22)24(34)14-32(38)39)30-26(36)10-17(16-4-2-1-3-5-16)11-27(37)31-19-7-9-21(23(29)13-19)25(35)15-33(40)41/h1-9,12-13,17H,10-11,14-15H2,(H,30,36)(H,31,37)
InChIKeyKSKFLYQAXMTWHE-UHFFFAOYSA-N
MW601.40 g/mol
LogP5.05
Rot. Bonds13

About N,N'-bis[3-chloro-4-(2-nitroacetyl)phenyl]-3-phenylpentanediamide

N,N'-bis[3-chloro-4-(2-nitroacetyl)phenyl]-3-phenylpentanediamide (PubChem CID 18541422) has the molecular formula C27H22Cl2N4O8 and a molecular weight of 601.40 g/mol. Its IUPAC name is N,N'-bis[3-chloro-4-(2-nitroacetyl)phenyl]-3-phenylpentanediamide.

Molecular Properties

Compound NameN,N'-bis[3-chloro-4-(2-nitroacetyl)phenyl]-3-phenylpentanediamide
PubChem CID18541422
Molecular FormulaC27H22Cl2N4O8
Molecular Weight601.40 g/mol
Exact Mass600.08
IUPAC NameN,N'-bis[3-chloro-4-(2-nitroacetyl)phenyl]-3-phenylpentanediamide
SMILESO=C(CC(CC(=O)Nc1ccc(C(=O)C[N+](=O)[O-])c(Cl)c1)c1ccccc1)Nc1ccc(C(=O)C[N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C27H22Cl2N4O8/c28-22-12-18(6-8-20(22)24(34)14-32(38)39)30-26(36)10-17(16-4-2-1-3-5-16)11-27(37)31-19-7-9-21(23(29)13-19)25(35)15-33(40)41/h1-9,12-13,17H,10-11,14-15H2,(H,30,36)(H,31,37)
InChIKeyKSKFLYQAXMTWHE-UHFFFAOYSA-N
XLogP5.05
TPSA178.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.40
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

phenyl 2-chloro-4-[[5-(3-chloro-4-phenoxycarbonylanilino)-5-oxo-3-phenylpentanoyl]amino]benzoate
CID 57206014
N-[3-chloro-4-(2-nitroacetyl)phenyl]-2-(4-fluorophenyl)acetamide
CID 18541397
5-(3-chloro-4-methylanilino)-5-oxo-3-phenylpentanoic acid
CID 2826171
N-(3,4-dichlorophenyl)-3,3-diphenylpropanamide
CID 1019297
5-anilino-5-oxo-3-phenylpentanoic acid
CID 2812279
(3S)-5-oxo-3-phenyl-5-(4-phenylanilino)pentanoate
CID 7189553
4-(3-aminobutanoylamino)-2-chlorobenzoic acid
CID 61399027
4-[[(3S)-4-carboxylato-3-phenylbutanoyl]amino]benzoate
CID 7381701
3-amino-N-(3,4-dichlorophenyl)-3-phenylpropanamide
CID 43105358
N-(3-amino-4-chlorophenyl)-3,3-diphenylpropanamide
CID 28866941
N-(3-chloro-4-methylphenyl)-N'-[3-(dimethylamino)propyl]-3-phenylpentanediamide
CID 142061710
2-chloro-4-(3-methylpentanoylamino)benzoic acid
CID 114873676

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[3-chloro-4-(2-nitroacetyl)phenyl]-3-phenylpentanediamide?
The IUPAC name of N,N'-bis[3-chloro-4-(2-nitroacetyl)phenyl]-3-phenylpentanediamide (CID 18541422) is N,N'-bis[3-chloro-4-(2-nitroacetyl)phenyl]-3-phenylpentanediamide.
What is the SMILES notation for N,N'-bis[3-chloro-4-(2-nitroacetyl)phenyl]-3-phenylpentanediamide?
The canonical SMILES for N,N'-bis[3-chloro-4-(2-nitroacetyl)phenyl]-3-phenylpentanediamide is O=C(CC(CC(=O)Nc1ccc(C(=O)C[N+](=O)[O-])c(Cl)c1)c1ccccc1)Nc1ccc(C(=O)C[N+](=O)[O-])c(Cl)c1.
What is the InChIKey of N,N'-bis[3-chloro-4-(2-nitroacetyl)phenyl]-3-phenylpentanediamide?
The InChIKey is KSKFLYQAXMTWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N4O8/c28-22-12-18(6-8-20(22)24(34)14-32(38)39)30-26(36)10-17(16-4-2-1-3-5-16)11-27(37)31-19-7-9-21(23(29)13-19)25(35)15-33(40)41/h1-9,12-13,17H,10-11,14-15H2,(H,30,36)(H,31,37).
What are the key properties of N,N'-bis[3-chloro-4-(2-nitroacetyl)phenyl]-3-phenylpentanediamide?
N,N'-bis[3-chloro-4-(2-nitroacetyl)phenyl]-3-phenylpentanediamide has a molecular weight of 601.40 g/mol, XLogP of 5.05, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[3-chloro-4-(2-nitroacetyl)phenyl]-3-phenylpentanediamide is sourced from PubChem (CID 18541422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).