N-(4-chloro-2-methylphenyl)-4-(4-nitroanilino)butanamide

C17H18ClN3O3 — CID 36664825

IUPACN-(4-chloro-2-methylphenyl)-4-(4-nitroanilino)butanamide
SMILESCc1cc(Cl)ccc1NC(=O)CCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H18ClN3O3/c1-12-11-13(18)4-9-16(12)20-17(22)3-2-10-19-14-5-7-15(8-6-14)21(23)24/h4-9,11,19H,2-3,10H2,1H3,(H,20,22)
InChIKeyDSIFXTBITXCOLS-UHFFFAOYSA-N
MW347.80 g/mol
LogP4.39
Rot. Bonds7

About N-(4-chloro-2-methylphenyl)-4-(4-nitroanilino)butanamide

N-(4-chloro-2-methylphenyl)-4-(4-nitroanilino)butanamide (PubChem CID 36664825) has the molecular formula C17H18ClN3O3 and a molecular weight of 347.80 g/mol. Its IUPAC name is N-(4-chloro-2-methylphenyl)-4-(4-nitroanilino)butanamide.

Molecular Properties

Compound NameN-(4-chloro-2-methylphenyl)-4-(4-nitroanilino)butanamide
PubChem CID36664825
Molecular FormulaC17H18ClN3O3
Molecular Weight347.80 g/mol
Exact Mass347.10
IUPAC NameN-(4-chloro-2-methylphenyl)-4-(4-nitroanilino)butanamide
SMILESCc1cc(Cl)ccc1NC(=O)CCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H18ClN3O3/c1-12-11-13(18)4-9-16(12)20-17(22)3-2-10-19-14-5-7-15(8-6-14)21(23)24/h4-9,11,19H,2-3,10H2,1H3,(H,20,22)
InChIKeyDSIFXTBITXCOLS-UHFFFAOYSA-N
XLogP4.39
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-(4-chloro-2-methoxy-5-methylphenyl)-4-(4-nitroanilino)butanamide
CID 29354551
N-[4-(4-chloroanilino)-4-oxobutyl]-4-(4-nitroanilino)butanamide
CID 55990574
3-(4-acetylanilino)-N-(4-chloro-2-methylphenyl)propanamide
CID 109038514
4-(2,4-dichlorophenoxy)-N-(2-methyl-4-nitrophenyl)butanamide
CID 2843072
N-(2,4-dimethylphenyl)-2-(4-nitroanilino)acetamide
CID 9082075
N-(4-chloro-2-methylphenyl)-3-[4-(trifluoromethyl)anilino]propanamide
CID 109038512
2-(4-chloroanilino)-N-(4-chloro-2-methylphenyl)acetamide
CID 26506560
N-(3-bromophenyl)-4-(4-nitroanilino)butanamide
CID 29199698
3-amino-N-(2-methyl-4-nitrophenyl)propanamide
CID 43424697
2-(4-chloro-2-fluoroanilino)-N-(4-nitrophenyl)acetamide
CID 9099675
[2-(4-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852497
N-(4-chloro-2-methylphenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 26702338

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylphenyl)-4-(4-nitroanilino)butanamide?
The IUPAC name of N-(4-chloro-2-methylphenyl)-4-(4-nitroanilino)butanamide (CID 36664825) is N-(4-chloro-2-methylphenyl)-4-(4-nitroanilino)butanamide.
What is the SMILES notation for N-(4-chloro-2-methylphenyl)-4-(4-nitroanilino)butanamide?
The canonical SMILES for N-(4-chloro-2-methylphenyl)-4-(4-nitroanilino)butanamide is Cc1cc(Cl)ccc1NC(=O)CCCNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(4-chloro-2-methylphenyl)-4-(4-nitroanilino)butanamide?
The InChIKey is DSIFXTBITXCOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3/c1-12-11-13(18)4-9-16(12)20-17(22)3-2-10-19-14-5-7-15(8-6-14)21(23)24/h4-9,11,19H,2-3,10H2,1H3,(H,20,22).
What are the key properties of N-(4-chloro-2-methylphenyl)-4-(4-nitroanilino)butanamide?
N-(4-chloro-2-methylphenyl)-4-(4-nitroanilino)butanamide has a molecular weight of 347.80 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylphenyl)-4-(4-nitroanilino)butanamide is sourced from PubChem (CID 36664825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).