N-(2,3-dihydroxypropyl)formamide;2-(3-fluorobenzenecarboximidoyl)-4-methylaniline

C18H22FN3O3 — CID 142179115

IUPACN-(2,3-dihydroxypropyl)formamide;2-(3-fluorobenzenecarboximidoyl)-4-methylaniline
SMILESO=CNCC(O)CO.[H]/N=C(\c1cccc(F)c1)c1cc(C)ccc1N
InChIInChI=1S/C14H13FN2.C4H9NO3/c1-9-5-6-13(16)12(7-9)14(17)10-3-2-4-11(15)8-10;6-2-4(8)1-5-3-7/h2-8,17H,16H2,1H3;3-4,6,8H,1-2H2,(H,5,7)/b17-14+;
InChIKeyUROZJEHEUZJINJ-KLSJZZFUSA-N
MW347.39 g/mol
LogP1.22
Rot. Bonds6

About N-(2,3-dihydroxypropyl)formamide;2-(3-fluorobenzenecarboximidoyl)-4-methylaniline

N-(2,3-dihydroxypropyl)formamide;2-(3-fluorobenzenecarboximidoyl)-4-methylaniline (PubChem CID 142179115) has the molecular formula C18H22FN3O3 and a molecular weight of 347.39 g/mol. Its IUPAC name is N-(2,3-dihydroxypropyl)formamide;2-(3-fluorobenzenecarboximidoyl)-4-methylaniline.

Molecular Properties

Compound NameN-(2,3-dihydroxypropyl)formamide;2-(3-fluorobenzenecarboximidoyl)-4-methylaniline
PubChem CID142179115
Molecular FormulaC18H22FN3O3
Molecular Weight347.39 g/mol
Exact Mass347.16
IUPAC NameN-(2,3-dihydroxypropyl)formamide;2-(3-fluorobenzenecarboximidoyl)-4-methylaniline
SMILESO=CNCC(O)CO.[H]/N=C(\c1cccc(F)c1)c1cc(C)ccc1N
InChIInChI=1S/C14H13FN2.C4H9NO3/c1-9-5-6-13(16)12(7-9)14(17)10-3-2-4-11(15)8-10;6-2-4(8)1-5-3-7/h2-8,17H,16H2,1H3;3-4,6,8H,1-2H2,(H,5,7)/b17-14+;
InChIKeyUROZJEHEUZJINJ-KLSJZZFUSA-N
XLogP1.22
TPSA119.43 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 51.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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-(3-fluorobenzenecarboximidoyl)-4-(methylaminomethyl)aniline
CID 142178906
2-(3-methylbenzenecarboximidoyl)benzene-1,4-diamine
CID 155482417
4-(3-fluorobenzenecarboximidoyl)benzene-1,3-diamine
CID 163940472
[3-(3-fluorobenzenecarboximidoyl)-4-(hydroxyamino)phenyl]methanol
CID 142179153
(2-amino-5-methylphenyl)-(3,5-difluorophenyl)methanone
CID 116581444
[4-amino-2-(3-fluorobenzenecarboximidoyl)-3-methoxyanilino]thallium
CID 142179068
2-[3-[2-amino-5-(N'-methanimidoylcarbamimidoyl)benzenecarboximidoyl]anilino]-2-oxoacetic acid
CID 142958219
4-amino-3-(3-ethenylbenzenecarboximidoyl)-N'-(methylamino)benzenecarboximidamide
CID 142208898
2-amino-N-(3-hydroxy-2-methylpropyl)-5-methylbenzamide
CID 65036645
[[2-amino-5-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]phenyl]-(3-fluorophenyl)methylidene]azanium
CID 142179020
N-[5-amino-6-(3-fluorobenzenecarboximidoyl)-2-pyridinyl]-2-thiophen-2-ylacetamide;molecular hydrogen
CID 142835765
N-[(2S)-2,3-dihydroxypropyl]-3-methylbenzamide
CID 40653428

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydroxypropyl)formamide;2-(3-fluorobenzenecarboximidoyl)-4-methylaniline?
The IUPAC name of N-(2,3-dihydroxypropyl)formamide;2-(3-fluorobenzenecarboximidoyl)-4-methylaniline (CID 142179115) is N-(2,3-dihydroxypropyl)formamide;2-(3-fluorobenzenecarboximidoyl)-4-methylaniline.
What is the SMILES notation for N-(2,3-dihydroxypropyl)formamide;2-(3-fluorobenzenecarboximidoyl)-4-methylaniline?
The canonical SMILES for N-(2,3-dihydroxypropyl)formamide;2-(3-fluorobenzenecarboximidoyl)-4-methylaniline is O=CNCC(O)CO.[H]/N=C(\c1cccc(F)c1)c1cc(C)ccc1N.
What is the InChIKey of N-(2,3-dihydroxypropyl)formamide;2-(3-fluorobenzenecarboximidoyl)-4-methylaniline?
The InChIKey is UROZJEHEUZJINJ-KLSJZZFUSA-N. The full InChI is InChI=1S/C14H13FN2.C4H9NO3/c1-9-5-6-13(16)12(7-9)14(17)10-3-2-4-11(15)8-10;6-2-4(8)1-5-3-7/h2-8,17H,16H2,1H3;3-4,6,8H,1-2H2,(H,5,7)/b17-14+;.
What are the key properties of N-(2,3-dihydroxypropyl)formamide;2-(3-fluorobenzenecarboximidoyl)-4-methylaniline?
N-(2,3-dihydroxypropyl)formamide;2-(3-fluorobenzenecarboximidoyl)-4-methylaniline has a molecular weight of 347.39 g/mol, XLogP of 1.22, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydroxypropyl)formamide;2-(3-fluorobenzenecarboximidoyl)-4-methylaniline is sourced from PubChem (CID 142179115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).