N-[4-(4-chloroanilino)-4-oxobutyl]-4-(4-nitroanilino)butanamide

C20H23ClN4O4 — CID 55990574

IUPACN-[4-(4-chloroanilino)-4-oxobutyl]-4-(4-nitroanilino)butanamide
SMILESO=C(CCCNc1ccc([N+](=O)[O-])cc1)NCCCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C20H23ClN4O4/c21-15-5-7-17(8-6-15)24-20(27)4-2-14-23-19(26)3-1-13-22-16-9-11-18(12-10-16)25(28)29/h5-12,22H,1-4,13-14H2,(H,23,26)(H,24,27)
InChIKeyIZDRAPZLXSEXPZ-UHFFFAOYSA-N
MW418.88 g/mol
LogP3.98
Rot. Bonds11

About N-[4-(4-chloroanilino)-4-oxobutyl]-4-(4-nitroanilino)butanamide

N-[4-(4-chloroanilino)-4-oxobutyl]-4-(4-nitroanilino)butanamide (PubChem CID 55990574) has the molecular formula C20H23ClN4O4 and a molecular weight of 418.88 g/mol. Its IUPAC name is N-[4-(4-chloroanilino)-4-oxobutyl]-4-(4-nitroanilino)butanamide.

Molecular Properties

Compound NameN-[4-(4-chloroanilino)-4-oxobutyl]-4-(4-nitroanilino)butanamide
PubChem CID55990574
Molecular FormulaC20H23ClN4O4
Molecular Weight418.88 g/mol
Exact Mass418.14
IUPAC NameN-[4-(4-chloroanilino)-4-oxobutyl]-4-(4-nitroanilino)butanamide
SMILESO=C(CCCNc1ccc([N+](=O)[O-])cc1)NCCCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C20H23ClN4O4/c21-15-5-7-17(8-6-15)24-20(27)4-2-14-23-19(26)3-1-13-22-16-9-11-18(12-10-16)25(28)29/h5-12,22H,1-4,13-14H2,(H,23,26)(H,24,27)
InChIKeyIZDRAPZLXSEXPZ-UHFFFAOYSA-N
XLogP3.98
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 53.98
H-Bond Donors ≤ 53
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-(3-aminopropyl)-4-(4-nitroanilino)butanamide;hydrochloride
CID 119407663
N-(2-hydroxyethyl)-4-(4-nitroanilino)butanamide
CID 78816797
4-(4-nitroanilino)-N-prop-2-enylbutanamide
CID 29205202
N-(4-chloro-2-methylphenyl)-4-(4-nitroanilino)butanamide
CID 36664825
4-chloro-N-(4-nitrophenyl)butanamide
CID 4586248
N-(4-chlorophenyl)-N'-[(4-nitrophenyl)methylideneamino]butanediamide
CID 2293023
tert-butyl N-[4-[2-(4-nitroanilino)ethylamino]-4-oxobutyl]carbamate
CID 9309121
N-(3-bromophenyl)-4-(4-nitroanilino)butanamide
CID 29199698
2-[3-(4-nitroanilino)propylamino]-N-(4-nitrophenyl)acetamide
CID 3610895
4-(4-nitroanilino)-N-[2-(2-nitroanilino)ethyl]butanamide
CID 31738306
3-(4-chlorophenyl)sulfonyl-N-(4-nitrophenyl)propanamide
CID 7254314
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(4-nitroanilino)butan-1-one
CID 31370271

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chloroanilino)-4-oxobutyl]-4-(4-nitroanilino)butanamide?
The IUPAC name of N-[4-(4-chloroanilino)-4-oxobutyl]-4-(4-nitroanilino)butanamide (CID 55990574) is N-[4-(4-chloroanilino)-4-oxobutyl]-4-(4-nitroanilino)butanamide.
What is the SMILES notation for N-[4-(4-chloroanilino)-4-oxobutyl]-4-(4-nitroanilino)butanamide?
The canonical SMILES for N-[4-(4-chloroanilino)-4-oxobutyl]-4-(4-nitroanilino)butanamide is O=C(CCCNc1ccc([N+](=O)[O-])cc1)NCCCC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of N-[4-(4-chloroanilino)-4-oxobutyl]-4-(4-nitroanilino)butanamide?
The InChIKey is IZDRAPZLXSEXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O4/c21-15-5-7-17(8-6-15)24-20(27)4-2-14-23-19(26)3-1-13-22-16-9-11-18(12-10-16)25(28)29/h5-12,22H,1-4,13-14H2,(H,23,26)(H,24,27).
What are the key properties of N-[4-(4-chloroanilino)-4-oxobutyl]-4-(4-nitroanilino)butanamide?
N-[4-(4-chloroanilino)-4-oxobutyl]-4-(4-nitroanilino)butanamide has a molecular weight of 418.88 g/mol, XLogP of 3.98, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chloroanilino)-4-oxobutyl]-4-(4-nitroanilino)butanamide is sourced from PubChem (CID 55990574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).