1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[2-(4-nitroanilino)ethyl]urea

C18H21FN4O4 — CID 86914296

IUPAC1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[2-(4-nitroanilino)ethyl]urea
SMILESCOc1ccc(C(C)NC(=O)NCCNc2ccc([N+](=O)[O-])cc2)cc1F
InChIInChI=1S/C18H21FN4O4/c1-12(13-3-8-17(27-2)16(19)11-13)22-18(24)21-10-9-20-14-4-6-15(7-5-14)23(25)26/h3-8,11-12,20H,9-10H2,1-2H3,(H2,21,22,24)
InChIKeyBNFKMCJOMSJMFG-UHFFFAOYSA-N
MW376.39 g/mol
LogP3.21
Rot. Bonds8

About 1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[2-(4-nitroanilino)ethyl]urea

1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[2-(4-nitroanilino)ethyl]urea (PubChem CID 86914296) has the molecular formula C18H21FN4O4 and a molecular weight of 376.39 g/mol. Its IUPAC name is 1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[2-(4-nitroanilino)ethyl]urea.

Molecular Properties

Compound Name1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[2-(4-nitroanilino)ethyl]urea
PubChem CID86914296
Molecular FormulaC18H21FN4O4
Molecular Weight376.39 g/mol
Exact Mass376.15
IUPAC Name1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[2-(4-nitroanilino)ethyl]urea
SMILESCOc1ccc(C(C)NC(=O)NCCNc2ccc([N+](=O)[O-])cc2)cc1F
InChIInChI=1S/C18H21FN4O4/c1-12(13-3-8-17(27-2)16(19)11-13)22-18(24)21-10-9-20-14-4-6-15(7-5-14)23(25)26/h3-8,11-12,20H,9-10H2,1-2H3,(H2,21,22,24)
InChIKeyBNFKMCJOMSJMFG-UHFFFAOYSA-N
XLogP3.21
TPSA105.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 53.21
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

2-fluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-nitrobenzamide
CID 87021268
1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111382526
N-[1-(3,4-difluorophenyl)ethyl]-4-(4-nitroanilino)butanamide
CID 51211735
3-methoxy-4-(2-methylpropoxy)-N-[2-(4-nitroanilino)ethyl]benzamide
CID 9308635
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-nitrobenzenesulfonamide
CID 18097036
1-(3-fluoro-4-methoxyphenyl)-2-(4-nitroanilino)ethanone
CID 110823681
N-(2-fluoroethyl)-2-[1-(3-fluoro-4-methoxyphenyl)ethylcarbamoylamino]propanamide
CID 119051460
(2S)-N-(2-fluoroethyl)-2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]carbamoylamino]propanamide
CID 124843702
1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(1-hydroxypropan-2-yl)urea
CID 110892876
4-ethoxy-3-methoxy-N-[2-(4-nitroanilino)ethyl]benzamide
CID 9308893
(2S)-2-(6-methoxynaphthalen-2-yl)-N-[2-(4-nitroanilino)ethyl]propanamide
CID 9309061
3-bromo-4-methoxy-N-[2-(4-nitroanilino)ethyl]benzamide
CID 9317011

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[2-(4-nitroanilino)ethyl]urea?
The IUPAC name of 1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[2-(4-nitroanilino)ethyl]urea (CID 86914296) is 1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[2-(4-nitroanilino)ethyl]urea.
What is the SMILES notation for 1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[2-(4-nitroanilino)ethyl]urea?
The canonical SMILES for 1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[2-(4-nitroanilino)ethyl]urea is COc1ccc(C(C)NC(=O)NCCNc2ccc([N+](=O)[O-])cc2)cc1F.
What is the InChIKey of 1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[2-(4-nitroanilino)ethyl]urea?
The InChIKey is BNFKMCJOMSJMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O4/c1-12(13-3-8-17(27-2)16(19)11-13)22-18(24)21-10-9-20-14-4-6-15(7-5-14)23(25)26/h3-8,11-12,20H,9-10H2,1-2H3,(H2,21,22,24).
What are the key properties of 1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[2-(4-nitroanilino)ethyl]urea?
1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[2-(4-nitroanilino)ethyl]urea has a molecular weight of 376.39 g/mol, XLogP of 3.21, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[2-(4-nitroanilino)ethyl]urea is sourced from PubChem (CID 86914296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).