1-[(E)-(4-fluorophenyl)methylideneamino]-3-[6-[[[(E)-(4-fluorophenyl)methylideneamino]-(2-hydroxyethyl)carbamoyl]amino]hexyl]-1-(2-hydroxyethyl)urea

C26H34F2N6O4 — CID 177447304

IUPAC1-[(E)-(4-fluorophenyl)methylideneamino]-3-[6-[[[(E)-(4-fluorophenyl)methylideneamino]-(2-hydroxyethyl)carbamoyl]amino]hexyl]-1-(2-hydroxyethyl)urea
SMILESO=C(NCCCCCCNC(=O)N(CCO)/N=C/c1ccc(F)cc1)N(CCO)/N=C/c1ccc(F)cc1
InChIInChI=1S/C26H34F2N6O4/c27-23-9-5-21(6-10-23)19-31-33(15-17-35)25(37)29-13-3-1-2-4-14-30-26(38)34(16-18-36)32-20-22-7-11-24(28)12-8-22/h5-12,19-20,35-36H,1-4,13-18H2,(H,29,37)(H,30,38)/b31-19+,32-20+
InChIKeyAIVPIAZRHQEUKN-GKTLAHRSSA-N
MW532.59 g/mol
LogP2.90
Rot. Bonds15

About 1-[(E)-(4-fluorophenyl)methylideneamino]-3-[6-[[[(E)-(4-fluorophenyl)methylideneamino]-(2-hydroxyethyl)carbamoyl]amino]hexyl]-1-(2-hydroxyethyl)urea

1-[(E)-(4-fluorophenyl)methylideneamino]-3-[6-[[[(E)-(4-fluorophenyl)methylideneamino]-(2-hydroxyethyl)carbamoyl]amino]hexyl]-1-(2-hydroxyethyl)urea (PubChem CID 177447304) has the molecular formula C26H34F2N6O4 and a molecular weight of 532.59 g/mol. Its IUPAC name is 1-[(E)-(4-fluorophenyl)methylideneamino]-3-[6-[[[(E)-(4-fluorophenyl)methylideneamino]-(2-hydroxyethyl)carbamoyl]amino]hexyl]-1-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name1-[(E)-(4-fluorophenyl)methylideneamino]-3-[6-[[[(E)-(4-fluorophenyl)methylideneamino]-(2-hydroxyethyl)carbamoyl]amino]hexyl]-1-(2-hydroxyethyl)urea
PubChem CID177447304
Molecular FormulaC26H34F2N6O4
Molecular Weight532.59 g/mol
Exact Mass532.26
IUPAC Name1-[(E)-(4-fluorophenyl)methylideneamino]-3-[6-[[[(E)-(4-fluorophenyl)methylideneamino]-(2-hydroxyethyl)carbamoyl]amino]hexyl]-1-(2-hydroxyethyl)urea
SMILESO=C(NCCCCCCNC(=O)N(CCO)/N=C/c1ccc(F)cc1)N(CCO)/N=C/c1ccc(F)cc1
InChIInChI=1S/C26H34F2N6O4/c27-23-9-5-21(6-10-23)19-31-33(15-17-35)25(37)29-13-3-1-2-4-14-30-26(38)34(16-18-36)32-20-22-7-11-24(28)12-8-22/h5-12,19-20,35-36H,1-4,13-18H2,(H,29,37)(H,30,38)/b31-19+,32-20+
InChIKeyAIVPIAZRHQEUKN-GKTLAHRSSA-N
XLogP2.90
TPSA129.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.59
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[(E)-(4-fluorophenyl)methylideneamino]-3-[6-[[[(E)-(4-fluorophenyl)methylideneamino]-(2-hydroxyethyl)carbamoyl]amino]hexyl]-1-(2-hydroxyethyl)urea with MolForge

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Related Compounds

1-(benzylideneamino)-1-(2-hydroxyethyl)-3-methylurea
CID 57116545
3-butyl-1-[(E)-(4-chlorophenyl)methylideneamino]-1-(2-cyanoethyl)urea
CID 134109240
N-but-3-enyl-N-[(4-fluorophenyl)methylideneamino]acetamide
CID 176910870
3-(4-fluorophenyl)-N-[8-[3-(4-fluorophenyl)prop-2-enoylamino]octyl]prop-2-enamide
CID 5142775
N,N'-bis[(Z)-(4-fluorophenyl)methylideneamino]decanediamide
CID 6277081
4-fluoro-N-(5-hydroxypentyl)benzamide
CID 107317186
2-[carboxymethyl-[(Z)-(4-fluorophenyl)methylideneamino]amino]acetic acid
CID 110507159
1-[(E)-2-(4-fluorophenyl)ethenyl]-3-(3-hydroxypropyl)urea
CID 108908089
2-(4-fluorophenyl)sulfanyl-N-(5-hydroxypentyl)acetamide
CID 107318521
1-[(4-fluorophenyl)methylideneamino]-3-octadecylthiourea
CID 3914155
tert-butyl N-[3-[(4-fluorophenyl)methylideneamino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
CID 11144852
ethyl N-(benzylideneamino)-N-(2-hydroxyethyl)carbamate
CID 57098744

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(4-fluorophenyl)methylideneamino]-3-[6-[[[(E)-(4-fluorophenyl)methylideneamino]-(2-hydroxyethyl)carbamoyl]amino]hexyl]-1-(2-hydroxyethyl)urea?
The IUPAC name of 1-[(E)-(4-fluorophenyl)methylideneamino]-3-[6-[[[(E)-(4-fluorophenyl)methylideneamino]-(2-hydroxyethyl)carbamoyl]amino]hexyl]-1-(2-hydroxyethyl)urea (CID 177447304) is 1-[(E)-(4-fluorophenyl)methylideneamino]-3-[6-[[[(E)-(4-fluorophenyl)methylideneamino]-(2-hydroxyethyl)carbamoyl]amino]hexyl]-1-(2-hydroxyethyl)urea.
What is the SMILES notation for 1-[(E)-(4-fluorophenyl)methylideneamino]-3-[6-[[[(E)-(4-fluorophenyl)methylideneamino]-(2-hydroxyethyl)carbamoyl]amino]hexyl]-1-(2-hydroxyethyl)urea?
The canonical SMILES for 1-[(E)-(4-fluorophenyl)methylideneamino]-3-[6-[[[(E)-(4-fluorophenyl)methylideneamino]-(2-hydroxyethyl)carbamoyl]amino]hexyl]-1-(2-hydroxyethyl)urea is O=C(NCCCCCCNC(=O)N(CCO)/N=C/c1ccc(F)cc1)N(CCO)/N=C/c1ccc(F)cc1.
What is the InChIKey of 1-[(E)-(4-fluorophenyl)methylideneamino]-3-[6-[[[(E)-(4-fluorophenyl)methylideneamino]-(2-hydroxyethyl)carbamoyl]amino]hexyl]-1-(2-hydroxyethyl)urea?
The InChIKey is AIVPIAZRHQEUKN-GKTLAHRSSA-N. The full InChI is InChI=1S/C26H34F2N6O4/c27-23-9-5-21(6-10-23)19-31-33(15-17-35)25(37)29-13-3-1-2-4-14-30-26(38)34(16-18-36)32-20-22-7-11-24(28)12-8-22/h5-12,19-20,35-36H,1-4,13-18H2,(H,29,37)(H,30,38)/b31-19+,32-20+.
What are the key properties of 1-[(E)-(4-fluorophenyl)methylideneamino]-3-[6-[[[(E)-(4-fluorophenyl)methylideneamino]-(2-hydroxyethyl)carbamoyl]amino]hexyl]-1-(2-hydroxyethyl)urea?
1-[(E)-(4-fluorophenyl)methylideneamino]-3-[6-[[[(E)-(4-fluorophenyl)methylideneamino]-(2-hydroxyethyl)carbamoyl]amino]hexyl]-1-(2-hydroxyethyl)urea has a molecular weight of 532.59 g/mol, XLogP of 2.90, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(4-fluorophenyl)methylideneamino]-3-[6-[[[(E)-(4-fluorophenyl)methylideneamino]-(2-hydroxyethyl)carbamoyl]amino]hexyl]-1-(2-hydroxyethyl)urea is sourced from PubChem (CID 177447304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).