N-[1-(3,4-difluorophenyl)ethyl]-4-(4-nitroanilino)butanamide

C18H19F2N3O3 — CID 51211735

IUPACN-[1-(3,4-difluorophenyl)ethyl]-4-(4-nitroanilino)butanamide
SMILESCC(NC(=O)CCCNc1ccc([N+](=O)[O-])cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C18H19F2N3O3/c1-12(13-4-9-16(19)17(20)11-13)22-18(24)3-2-10-21-14-5-7-15(8-6-14)23(25)26/h4-9,11-12,21H,2-3,10H2,1H3,(H,22,24)
InChIKeyYSYXAGYFRRWZJX-UHFFFAOYSA-N
MW363.36 g/mol
LogP3.94
Rot. Bonds8

About N-[1-(3,4-difluorophenyl)ethyl]-4-(4-nitroanilino)butanamide

N-[1-(3,4-difluorophenyl)ethyl]-4-(4-nitroanilino)butanamide (PubChem CID 51211735) has the molecular formula C18H19F2N3O3 and a molecular weight of 363.36 g/mol. Its IUPAC name is N-[1-(3,4-difluorophenyl)ethyl]-4-(4-nitroanilino)butanamide.

Molecular Properties

Compound NameN-[1-(3,4-difluorophenyl)ethyl]-4-(4-nitroanilino)butanamide
PubChem CID51211735
Molecular FormulaC18H19F2N3O3
Molecular Weight363.36 g/mol
Exact Mass363.14
IUPAC NameN-[1-(3,4-difluorophenyl)ethyl]-4-(4-nitroanilino)butanamide
SMILESCC(NC(=O)CCCNc1ccc([N+](=O)[O-])cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C18H19F2N3O3/c1-12(13-4-9-16(19)17(20)11-13)22-18(24)3-2-10-21-14-5-7-15(8-6-14)23(25)26/h4-9,11-12,21H,2-3,10H2,1H3,(H,22,24)
InChIKeyYSYXAGYFRRWZJX-UHFFFAOYSA-N
XLogP3.94
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 53.94
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-[1-(3,4-difluorophenyl)ethyl]-4-(propan-2-ylamino)butanamide
CID 60850443
5-[1-(3,4-difluorophenyl)ethylamino]-5-oxopentanoic acid
CID 60662108
5-chloro-N-[1-(3,4-difluorophenyl)ethyl]pentanamide
CID 43697347
N-[1-(3,4-difluorophenyl)ethyl]butanamide
CID 60630405
1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[2-(4-nitroanilino)ethyl]urea
CID 86914296
N-[1-(3,4-difluorophenyl)ethyl]-3-(propan-2-ylamino)propanamide
CID 54924909
N-[1-(4-methoxyphenyl)propyl]-4-(4-nitroanilino)butanamide
CID 74637625
4-(4-nitroanilino)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide
CID 51248012
N-(4-chloro-2-methylphenyl)-4-(4-nitroanilino)butanamide
CID 36664825
N-(2-hydroxyethyl)-4-(4-nitroanilino)butanamide
CID 78816797
N-(3-aminopropyl)-4-(4-nitroanilino)butanamide;hydrochloride
CID 119407663
2-(tert-butylamino)-N-[1-(3,4-difluorophenyl)ethyl]acetamide
CID 47839633

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-difluorophenyl)ethyl]-4-(4-nitroanilino)butanamide?
The IUPAC name of N-[1-(3,4-difluorophenyl)ethyl]-4-(4-nitroanilino)butanamide (CID 51211735) is N-[1-(3,4-difluorophenyl)ethyl]-4-(4-nitroanilino)butanamide.
What is the SMILES notation for N-[1-(3,4-difluorophenyl)ethyl]-4-(4-nitroanilino)butanamide?
The canonical SMILES for N-[1-(3,4-difluorophenyl)ethyl]-4-(4-nitroanilino)butanamide is CC(NC(=O)CCCNc1ccc([N+](=O)[O-])cc1)c1ccc(F)c(F)c1.
What is the InChIKey of N-[1-(3,4-difluorophenyl)ethyl]-4-(4-nitroanilino)butanamide?
The InChIKey is YSYXAGYFRRWZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3O3/c1-12(13-4-9-16(19)17(20)11-13)22-18(24)3-2-10-21-14-5-7-15(8-6-14)23(25)26/h4-9,11-12,21H,2-3,10H2,1H3,(H,22,24).
What are the key properties of N-[1-(3,4-difluorophenyl)ethyl]-4-(4-nitroanilino)butanamide?
N-[1-(3,4-difluorophenyl)ethyl]-4-(4-nitroanilino)butanamide has a molecular weight of 363.36 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-difluorophenyl)ethyl]-4-(4-nitroanilino)butanamide is sourced from PubChem (CID 51211735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).