2-[[4-fluoro-3-[1-(4-hydroxybutylamino)ethenyl]phenyl]methylamino]-N-phenylmethoxybenzamide

C27H30FN3O3 — CID 88918265

IUPAC2-[[4-fluoro-3-[1-(4-hydroxybutylamino)ethenyl]phenyl]methylamino]-N-phenylmethoxybenzamide
SMILESC=C(NCCCCO)c1cc(CNc2ccccc2C(=O)NOCc2ccccc2)ccc1F
InChIInChI=1S/C27H30FN3O3/c1-20(29-15-7-8-16-32)24-17-22(13-14-25(24)28)18-30-26-12-6-5-11-23(26)27(33)31-34-19-21-9-3-2-4-10-21/h2-6,9-14,17,29-30,32H,1,7-8,15-16,18-19H2,(H,31,33)
InChIKeyYOJLJWALBMQDBK-UHFFFAOYSA-N
MW463.55 g/mol
LogP4.63
Rot. Bonds13

About 2-[[4-fluoro-3-[1-(4-hydroxybutylamino)ethenyl]phenyl]methylamino]-N-phenylmethoxybenzamide

2-[[4-fluoro-3-[1-(4-hydroxybutylamino)ethenyl]phenyl]methylamino]-N-phenylmethoxybenzamide (PubChem CID 88918265) has the molecular formula C27H30FN3O3 and a molecular weight of 463.55 g/mol. Its IUPAC name is 2-[[4-fluoro-3-[1-(4-hydroxybutylamino)ethenyl]phenyl]methylamino]-N-phenylmethoxybenzamide.

Molecular Properties

Compound Name2-[[4-fluoro-3-[1-(4-hydroxybutylamino)ethenyl]phenyl]methylamino]-N-phenylmethoxybenzamide
PubChem CID88918265
Molecular FormulaC27H30FN3O3
Molecular Weight463.55 g/mol
Exact Mass463.23
IUPAC Name2-[[4-fluoro-3-[1-(4-hydroxybutylamino)ethenyl]phenyl]methylamino]-N-phenylmethoxybenzamide
SMILESC=C(NCCCCO)c1cc(CNc2ccccc2C(=O)NOCc2ccccc2)ccc1F
InChIInChI=1S/C27H30FN3O3/c1-20(29-15-7-8-16-32)24-17-22(13-14-25(24)28)18-30-26-12-6-5-11-23(26)27(33)31-34-19-21-9-3-2-4-10-21/h2-6,9-14,17,29-30,32H,1,7-8,15-16,18-19H2,(H,31,33)
InChIKeyYOJLJWALBMQDBK-UHFFFAOYSA-N
XLogP4.63
TPSA82.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 54.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-fluoro-5-[[2-(phenylmethoxycarbamoyl)anilino]methyl]benzoate
CID 58989778
methyl 2-fluoro-5-[[2-[(4-fluorophenyl)methoxycarbamoyl]anilino]methyl]benzoate
CID 58990052
N-phenylmethoxy-2-(pyridin-3-ylmethylamino)benzamide
CID 87281732
N-[(2-bromophenyl)methoxy]-2-[(3-cyano-4-fluorophenyl)methylamino]benzamide
CID 58989947
2,3,4-trifluoro-N-phenylmethoxybenzamide
CID 79749238
methyl 5-[[2-(cyclopentylmethoxycarbamoyl)anilino]methyl]-2-fluorobenzoate
CID 58989927
N-[[4-(1,1-difluoroethyl)phenyl]methoxy]-2-(pyridin-4-ylmethylamino)benzamide
CID 143056719
N-[(4-methylphenyl)methoxy]-2-(pyridin-4-ylmethylamino)benzamide
CID 11244953
2-[(3,4-difluorophenyl)methylamino]benzoic acid
CID 43322141
N-[(4-cyanophenyl)methoxy]-2-[(6-oxo-1H-pyridin-3-yl)methylamino]benzamide
CID 58989898
methyl 5-[[2-(benzylamino)benzoyl]amino]pentanoate
CID 75436256
N-(3-phenylmethoxypropoxy)-2-(pyridin-4-ylmethylamino)benzamide
CID 87281885

Frequently Asked Questions

What is the IUPAC name of 2-[[4-fluoro-3-[1-(4-hydroxybutylamino)ethenyl]phenyl]methylamino]-N-phenylmethoxybenzamide?
The IUPAC name of 2-[[4-fluoro-3-[1-(4-hydroxybutylamino)ethenyl]phenyl]methylamino]-N-phenylmethoxybenzamide (CID 88918265) is 2-[[4-fluoro-3-[1-(4-hydroxybutylamino)ethenyl]phenyl]methylamino]-N-phenylmethoxybenzamide.
What is the SMILES notation for 2-[[4-fluoro-3-[1-(4-hydroxybutylamino)ethenyl]phenyl]methylamino]-N-phenylmethoxybenzamide?
The canonical SMILES for 2-[[4-fluoro-3-[1-(4-hydroxybutylamino)ethenyl]phenyl]methylamino]-N-phenylmethoxybenzamide is C=C(NCCCCO)c1cc(CNc2ccccc2C(=O)NOCc2ccccc2)ccc1F.
What is the InChIKey of 2-[[4-fluoro-3-[1-(4-hydroxybutylamino)ethenyl]phenyl]methylamino]-N-phenylmethoxybenzamide?
The InChIKey is YOJLJWALBMQDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O3/c1-20(29-15-7-8-16-32)24-17-22(13-14-25(24)28)18-30-26-12-6-5-11-23(26)27(33)31-34-19-21-9-3-2-4-10-21/h2-6,9-14,17,29-30,32H,1,7-8,15-16,18-19H2,(H,31,33).
What are the key properties of 2-[[4-fluoro-3-[1-(4-hydroxybutylamino)ethenyl]phenyl]methylamino]-N-phenylmethoxybenzamide?
2-[[4-fluoro-3-[1-(4-hydroxybutylamino)ethenyl]phenyl]methylamino]-N-phenylmethoxybenzamide has a molecular weight of 463.55 g/mol, XLogP of 4.63, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-fluoro-3-[1-(4-hydroxybutylamino)ethenyl]phenyl]methylamino]-N-phenylmethoxybenzamide is sourced from PubChem (CID 88918265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).