N-(4-chloro-2-methoxy-5-methylphenyl)-4-(4-nitroanilino)butanamide

C18H20ClN3O4 — CID 29354551

IUPACN-(4-chloro-2-methoxy-5-methylphenyl)-4-(4-nitroanilino)butanamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)CCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H20ClN3O4/c1-12-10-16(17(26-2)11-15(12)19)21-18(23)4-3-9-20-13-5-7-14(8-6-13)22(24)25/h5-8,10-11,20H,3-4,9H2,1-2H3,(H,21,23)
InChIKeyQREYJGVTWSUWLO-UHFFFAOYSA-N
MW377.83 g/mol
LogP4.40
Rot. Bonds8

About N-(4-chloro-2-methoxy-5-methylphenyl)-4-(4-nitroanilino)butanamide

N-(4-chloro-2-methoxy-5-methylphenyl)-4-(4-nitroanilino)butanamide (PubChem CID 29354551) has the molecular formula C18H20ClN3O4 and a molecular weight of 377.83 g/mol. Its IUPAC name is N-(4-chloro-2-methoxy-5-methylphenyl)-4-(4-nitroanilino)butanamide.

Molecular Properties

Compound NameN-(4-chloro-2-methoxy-5-methylphenyl)-4-(4-nitroanilino)butanamide
PubChem CID29354551
Molecular FormulaC18H20ClN3O4
Molecular Weight377.83 g/mol
Exact Mass377.11
IUPAC NameN-(4-chloro-2-methoxy-5-methylphenyl)-4-(4-nitroanilino)butanamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)CCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H20ClN3O4/c1-12-10-16(17(26-2)11-15(12)19)21-18(23)4-3-9-20-13-5-7-14(8-6-13)22(24)25/h5-8,10-11,20H,3-4,9H2,1-2H3,(H,21,23)
InChIKeyQREYJGVTWSUWLO-UHFFFAOYSA-N
XLogP4.40
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-N-(4-nitrophenyl)oxamide
CID 108513231
N-(4-chloro-2-methylphenyl)-4-(4-nitroanilino)butanamide
CID 36664825
3-(4-bromoanilino)-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide
CID 109039271
4,5-dimethoxy-N,N-dimethyl-2-[4-(4-nitroanilino)butanoylamino]benzamide
CID 55627006
N-(4-chloro-2-methoxy-5-methylphenyl)-5-hydroxypentanamide
CID 79018979
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(4-nitrophenyl)propanamide
CID 2944518
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3,4-difluoroanilino)acetamide
CID 109011257
N-(4-chloro-2-methoxy-5-methylphenyl)-4-oxopentanamide
CID 60637672
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
CID 46806787
N-(4-chloro-2-methoxy-5-methylphenyl)-5-(4-methoxyphenyl)-5-oxopentanamide
CID 55914142
3-(4-chloro-2-methoxy-5-methylanilino)-N-(3-chloro-4-methoxyphenyl)propanamide
CID 109039005
N-(4-chloro-2-methoxy-5-methylphenyl)-3-(2,5-dichloroanilino)propanamide
CID 109042672

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-4-(4-nitroanilino)butanamide?
The IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-4-(4-nitroanilino)butanamide (CID 29354551) is N-(4-chloro-2-methoxy-5-methylphenyl)-4-(4-nitroanilino)butanamide.
What is the SMILES notation for N-(4-chloro-2-methoxy-5-methylphenyl)-4-(4-nitroanilino)butanamide?
The canonical SMILES for N-(4-chloro-2-methoxy-5-methylphenyl)-4-(4-nitroanilino)butanamide is COc1cc(Cl)c(C)cc1NC(=O)CCCNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(4-chloro-2-methoxy-5-methylphenyl)-4-(4-nitroanilino)butanamide?
The InChIKey is QREYJGVTWSUWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O4/c1-12-10-16(17(26-2)11-15(12)19)21-18(23)4-3-9-20-13-5-7-14(8-6-13)22(24)25/h5-8,10-11,20H,3-4,9H2,1-2H3,(H,21,23).
What are the key properties of N-(4-chloro-2-methoxy-5-methylphenyl)-4-(4-nitroanilino)butanamide?
N-(4-chloro-2-methoxy-5-methylphenyl)-4-(4-nitroanilino)butanamide has a molecular weight of 377.83 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methoxy-5-methylphenyl)-4-(4-nitroanilino)butanamide is sourced from PubChem (CID 29354551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).