2-[2-amino-5-[(2-fluorophenyl)methoxy]phenyl]-N-[2-formyl-1-hydroxy-4-(methylamino)butan-2-yl]-2-methyliminoacetamide

C22H27FN4O4 — CID 170602950

IUPAC2-[2-amino-5-[(2-fluorophenyl)methoxy]phenyl]-N-[2-formyl-1-hydroxy-4-(methylamino)butan-2-yl]-2-methyliminoacetamide
SMILESC/N=C(\C(=O)NC(C=O)(CO)CCNC)c1cc(OCc2ccccc2F)ccc1N
InChIInChI=1S/C22H27FN4O4/c1-25-10-9-22(13-28,14-29)27-21(30)20(26-2)17-11-16(7-8-19(17)24)31-12-15-5-3-4-6-18(15)23/h3-8,11,13,25,29H,9-10,12,14,24H2,1-2H3,(H,27,30)/b26-20-
InChIKeyKCWDJQOKAZNRHC-QOMWVZHYSA-N
MW430.48 g/mol
LogP1.06
Rot. Bonds11

About 2-[2-amino-5-[(2-fluorophenyl)methoxy]phenyl]-N-[2-formyl-1-hydroxy-4-(methylamino)butan-2-yl]-2-methyliminoacetamide

2-[2-amino-5-[(2-fluorophenyl)methoxy]phenyl]-N-[2-formyl-1-hydroxy-4-(methylamino)butan-2-yl]-2-methyliminoacetamide (PubChem CID 170602950) has the molecular formula C22H27FN4O4 and a molecular weight of 430.48 g/mol. Its IUPAC name is 2-[2-amino-5-[(2-fluorophenyl)methoxy]phenyl]-N-[2-formyl-1-hydroxy-4-(methylamino)butan-2-yl]-2-methyliminoacetamide.

Molecular Properties

Compound Name2-[2-amino-5-[(2-fluorophenyl)methoxy]phenyl]-N-[2-formyl-1-hydroxy-4-(methylamino)butan-2-yl]-2-methyliminoacetamide
PubChem CID170602950
Molecular FormulaC22H27FN4O4
Molecular Weight430.48 g/mol
Exact Mass430.20
IUPAC Name2-[2-amino-5-[(2-fluorophenyl)methoxy]phenyl]-N-[2-formyl-1-hydroxy-4-(methylamino)butan-2-yl]-2-methyliminoacetamide
SMILESC/N=C(\C(=O)NC(C=O)(CO)CCNC)c1cc(OCc2ccccc2F)ccc1N
InChIInChI=1S/C22H27FN4O4/c1-25-10-9-22(13-28,14-29)27-21(30)20(26-2)17-11-16(7-8-19(17)24)31-12-15-5-3-4-6-18(15)23/h3-8,11,13,25,29H,9-10,12,14,24H2,1-2H3,(H,27,30)/b26-20-
InChIKeyKCWDJQOKAZNRHC-QOMWVZHYSA-N
XLogP1.06
TPSA126.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]-N-[1-(hydroxymethyl)cyclopropyl]-2-methyliminoacetamide
CID 170417941
2-[2-amino-5-[(2-fluoro-3-pyridinyl)methoxy]phenyl]-2-methyliminoacetic acid
CID 170602524
2-[2-amino-5-[(2-methylpyrazol-3-yl)methoxy]phenyl]-2-methylimino-N-(2-methyl-1-oxopropan-2-yl)acetamide
CID 170602937
2-[2-amino-5-[(2-fluoro-3-pyridinyl)methoxy]phenyl]-2-methylimino-N-(1-methylpyrazol-3-yl)acetamide
CID 170602709
1-[2-fluoro-4-[(2-fluorophenyl)methoxy]phenyl]ethanone
CID 91863363
3-[(2-fluorophenyl)methoxy]-N-methylbenzamide
CID 13176420
5-[(2-fluorophenyl)methoxy]-2-propan-2-yloxybenzoic acid
CID 141305036
4-[(2-fluorophenyl)methoxy]-N-(2-hydroxyethyl)benzamide
CID 111432867
methyl 2-amino-6-[(4-bromo-3-fluorophenoxy)methyl]benzoate
CID 104825528
4-[(2-fluorophenyl)methoxy]-2-hydroxybenzoic acid
CID 91682681
2-[2-amino-5-(pyridin-2-ylmethoxy)phenyl]-N-(3,3-difluoropiperidin-4-yl)-2-methyliminoacetamide
CID 170418557
methyl 3-[4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate
CID 131847800

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-[(2-fluorophenyl)methoxy]phenyl]-N-[2-formyl-1-hydroxy-4-(methylamino)butan-2-yl]-2-methyliminoacetamide?
The IUPAC name of 2-[2-amino-5-[(2-fluorophenyl)methoxy]phenyl]-N-[2-formyl-1-hydroxy-4-(methylamino)butan-2-yl]-2-methyliminoacetamide (CID 170602950) is 2-[2-amino-5-[(2-fluorophenyl)methoxy]phenyl]-N-[2-formyl-1-hydroxy-4-(methylamino)butan-2-yl]-2-methyliminoacetamide.
What is the SMILES notation for 2-[2-amino-5-[(2-fluorophenyl)methoxy]phenyl]-N-[2-formyl-1-hydroxy-4-(methylamino)butan-2-yl]-2-methyliminoacetamide?
The canonical SMILES for 2-[2-amino-5-[(2-fluorophenyl)methoxy]phenyl]-N-[2-formyl-1-hydroxy-4-(methylamino)butan-2-yl]-2-methyliminoacetamide is C/N=C(\C(=O)NC(C=O)(CO)CCNC)c1cc(OCc2ccccc2F)ccc1N.
What is the InChIKey of 2-[2-amino-5-[(2-fluorophenyl)methoxy]phenyl]-N-[2-formyl-1-hydroxy-4-(methylamino)butan-2-yl]-2-methyliminoacetamide?
The InChIKey is KCWDJQOKAZNRHC-QOMWVZHYSA-N. The full InChI is InChI=1S/C22H27FN4O4/c1-25-10-9-22(13-28,14-29)27-21(30)20(26-2)17-11-16(7-8-19(17)24)31-12-15-5-3-4-6-18(15)23/h3-8,11,13,25,29H,9-10,12,14,24H2,1-2H3,(H,27,30)/b26-20-.
What are the key properties of 2-[2-amino-5-[(2-fluorophenyl)methoxy]phenyl]-N-[2-formyl-1-hydroxy-4-(methylamino)butan-2-yl]-2-methyliminoacetamide?
2-[2-amino-5-[(2-fluorophenyl)methoxy]phenyl]-N-[2-formyl-1-hydroxy-4-(methylamino)butan-2-yl]-2-methyliminoacetamide has a molecular weight of 430.48 g/mol, XLogP of 1.06, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-[(2-fluorophenyl)methoxy]phenyl]-N-[2-formyl-1-hydroxy-4-(methylamino)butan-2-yl]-2-methyliminoacetamide is sourced from PubChem (CID 170602950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).