2-(2-amino-5-phenylmethoxyphenyl)-N-[(3R)-4,4-difluoropyrrolidin-3-yl]-2-methyliminoacetamide

C20H22F2N4O2 — CID 170602908

IUPAC2-(2-amino-5-phenylmethoxyphenyl)-N-[(3R)-4,4-difluoropyrrolidin-3-yl]-2-methyliminoacetamide
SMILESC/N=C(\C(=O)N[C@@H]1CNCC1(F)F)c1cc(OCc2ccccc2)ccc1N
InChIInChI=1S/C20H22F2N4O2/c1-24-18(19(27)26-17-10-25-12-20(17,21)22)15-9-14(7-8-16(15)23)28-11-13-5-3-2-4-6-13/h2-9,17,25H,10-12,23H2,1H3,(H,26,27)/b24-18-/t17-/m1/s1
InChIKeyUKTZJNOQXRQZOI-KJCFGCQTSA-N
MW388.42 g/mol
LogP1.99
Rot. Bonds6

About 2-(2-amino-5-phenylmethoxyphenyl)-N-[(3R)-4,4-difluoropyrrolidin-3-yl]-2-methyliminoacetamide

2-(2-amino-5-phenylmethoxyphenyl)-N-[(3R)-4,4-difluoropyrrolidin-3-yl]-2-methyliminoacetamide (PubChem CID 170602908) has the molecular formula C20H22F2N4O2 and a molecular weight of 388.42 g/mol. Its IUPAC name is 2-(2-amino-5-phenylmethoxyphenyl)-N-[(3R)-4,4-difluoropyrrolidin-3-yl]-2-methyliminoacetamide.

Molecular Properties

Compound Name2-(2-amino-5-phenylmethoxyphenyl)-N-[(3R)-4,4-difluoropyrrolidin-3-yl]-2-methyliminoacetamide
PubChem CID170602908
Molecular FormulaC20H22F2N4O2
Molecular Weight388.42 g/mol
Exact Mass388.17
IUPAC Name2-(2-amino-5-phenylmethoxyphenyl)-N-[(3R)-4,4-difluoropyrrolidin-3-yl]-2-methyliminoacetamide
SMILESC/N=C(\C(=O)N[C@@H]1CNCC1(F)F)c1cc(OCc2ccccc2)ccc1N
InChIInChI=1S/C20H22F2N4O2/c1-24-18(19(27)26-17-10-25-12-20(17,21)22)15-9-14(7-8-16(15)23)28-11-13-5-3-2-4-6-13/h2-9,17,25H,10-12,23H2,1H3,(H,26,27)/b24-18-/t17-/m1/s1
InChIKeyUKTZJNOQXRQZOI-KJCFGCQTSA-N
XLogP1.99
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-amino-5-(pyridin-2-ylmethoxy)phenyl]-N-(3,3-difluoropiperidin-4-yl)-2-methyliminoacetamide
CID 170418557
N-(4,4-difluoropyrrolidin-3-yl)-2,7-dimethyl-5-phenylmethoxy-1-benzofuran-3-carboxamide
CID 163379533
2-[2-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]-N-[1-(hydroxymethyl)cyclopropyl]-2-methyliminoacetamide
CID 170417941
2-[2-amino-5-[(2-fluorophenyl)methoxy]phenyl]-N-[2-formyl-1-hydroxy-4-(methylamino)butan-2-yl]-2-methyliminoacetamide
CID 170602950
ethane;4-phenylmethoxyphthalic acid
CID 90802135
2-[2-amino-5-[(2-fluoro-3-pyridinyl)methoxy]phenyl]-2-methyliminoacetic acid
CID 170602524
2-amino-5-[(3-chlorophenyl)methoxy]benzoic acid
CID 65125909
2-[2-amino-5-[(2-methylpyrazol-3-yl)methoxy]phenyl]-2-methylimino-N-(2-methyl-1-oxopropan-2-yl)acetamide
CID 170602937
2-amino-5-[(4-bromophenyl)methoxy]benzoic acid
CID 82824687
methyl 2-amino-5-[(4-methoxyphenyl)methoxy]benzoate
CID 61305630
N-(4,4-difluoropyrrolidin-3-yl)-2-methyl-5-[(2-oxo-1H-pyridin-3-yl)methoxy]-1-benzofuran-3-carboxamide
CID 163380842
(2R)-2-[[2-[2-amino-5-(cyclopropylmethoxy)phenyl]-2-methyliminoacetyl]amino]-3-hydroxypropanamide
CID 170418061

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-phenylmethoxyphenyl)-N-[(3R)-4,4-difluoropyrrolidin-3-yl]-2-methyliminoacetamide?
The IUPAC name of 2-(2-amino-5-phenylmethoxyphenyl)-N-[(3R)-4,4-difluoropyrrolidin-3-yl]-2-methyliminoacetamide (CID 170602908) is 2-(2-amino-5-phenylmethoxyphenyl)-N-[(3R)-4,4-difluoropyrrolidin-3-yl]-2-methyliminoacetamide.
What is the SMILES notation for 2-(2-amino-5-phenylmethoxyphenyl)-N-[(3R)-4,4-difluoropyrrolidin-3-yl]-2-methyliminoacetamide?
The canonical SMILES for 2-(2-amino-5-phenylmethoxyphenyl)-N-[(3R)-4,4-difluoropyrrolidin-3-yl]-2-methyliminoacetamide is C/N=C(\C(=O)N[C@@H]1CNCC1(F)F)c1cc(OCc2ccccc2)ccc1N.
What is the InChIKey of 2-(2-amino-5-phenylmethoxyphenyl)-N-[(3R)-4,4-difluoropyrrolidin-3-yl]-2-methyliminoacetamide?
The InChIKey is UKTZJNOQXRQZOI-KJCFGCQTSA-N. The full InChI is InChI=1S/C20H22F2N4O2/c1-24-18(19(27)26-17-10-25-12-20(17,21)22)15-9-14(7-8-16(15)23)28-11-13-5-3-2-4-6-13/h2-9,17,25H,10-12,23H2,1H3,(H,26,27)/b24-18-/t17-/m1/s1.
What are the key properties of 2-(2-amino-5-phenylmethoxyphenyl)-N-[(3R)-4,4-difluoropyrrolidin-3-yl]-2-methyliminoacetamide?
2-(2-amino-5-phenylmethoxyphenyl)-N-[(3R)-4,4-difluoropyrrolidin-3-yl]-2-methyliminoacetamide has a molecular weight of 388.42 g/mol, XLogP of 1.99, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-phenylmethoxyphenyl)-N-[(3R)-4,4-difluoropyrrolidin-3-yl]-2-methyliminoacetamide is sourced from PubChem (CID 170602908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).