acetic acid;2-(2-aminoethoxy)-5-fluoro-N-[[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]methyl]benzamide

C22H31FN4O6 — CID 154904996

IUPACacetic acid;2-(2-aminoethoxy)-5-fluoro-N-[[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]methyl]benzamide
SMILESCC(=O)O.CC(=O)O.Cc1nccn1CC1(CNC(=O)c2cc(F)ccc2OCCN)CC1
InChIInChI=1S/C18H23FN4O2.2C2H4O2/c1-13-21-7-8-23(13)12-18(4-5-18)11-22-17(24)15-10-14(19)2-3-16(15)25-9-6-20;2*1-2(3)4/h2-3,7-8,10H,4-6,9,11-12,20H2,1H3,(H,22,24);2*1H3,(H,3,4)
InChIKeyTYJBKSHMACYQSU-UHFFFAOYSA-N
MW466.51 g/mol
LogP2.06
Rot. Bonds8

About acetic acid;2-(2-aminoethoxy)-5-fluoro-N-[[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]methyl]benzamide

acetic acid;2-(2-aminoethoxy)-5-fluoro-N-[[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]methyl]benzamide (PubChem CID 154904996) has the molecular formula C22H31FN4O6 and a molecular weight of 466.51 g/mol. Its IUPAC name is acetic acid;2-(2-aminoethoxy)-5-fluoro-N-[[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]methyl]benzamide.

Molecular Properties

Compound Nameacetic acid;2-(2-aminoethoxy)-5-fluoro-N-[[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]methyl]benzamide
PubChem CID154904996
Molecular FormulaC22H31FN4O6
Molecular Weight466.51 g/mol
Exact Mass466.22
IUPAC Nameacetic acid;2-(2-aminoethoxy)-5-fluoro-N-[[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]methyl]benzamide
SMILESCC(=O)O.CC(=O)O.Cc1nccn1CC1(CNC(=O)c2cc(F)ccc2OCCN)CC1
InChIInChI=1S/C18H23FN4O2.2C2H4O2/c1-13-21-7-8-23(13)12-18(4-5-18)11-22-17(24)15-10-14(19)2-3-16(15)25-9-6-20;2*1-2(3)4/h2-3,7-8,10H,4-6,9,11-12,20H2,1H3,(H,22,24);2*1H3,(H,3,4)
InChIKeyTYJBKSHMACYQSU-UHFFFAOYSA-N
XLogP2.06
TPSA156.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze acetic acid;2-(2-aminoethoxy)-5-fluoro-N-[[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]methyl]benzamide with MolForge

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Related Compounds

2-(dimethylamino)-2-(3-fluorophenyl)-N-[[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]methyl]acetamide
CID 72928509
(2S)-2-(dimethylamino)-2-(3-fluorophenyl)-N-[[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]methyl]acetamide
CID 97207873
3-methyl-N-[[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]methyl]-1-propylpyrazole-4-carboxamide
CID 72885985
2-(2-aminoethoxy)-N-cyclopropyl-5-fluorobenzamide;hydrochloride
CID 166174911
2-(2-aminoethoxy)-5-fluoro-N-propan-2-ylbenzamide;hydrochloride
CID 166174909
acetic acid;2-(2-aminoethoxy)-5-fluoro-N-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]benzamide
CID 154906225
2-(2-aminoethoxy)-5-fluoro-N-(oxan-4-yl)benzamide;hydrochloride
CID 166174931
2-(2-aminoethoxy)-5-fluoro-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]benzamide
CID 118780799
2-(2-methylimidazol-1-yl)ethyl 2-amino-5-fluorobenzoate
CID 61493741
3-(2-aminoethoxy)-N-[[1-(3-fluorophenyl)cyclopentyl]methyl]-4-methylbenzamide
CID 118774604
2-(2-aminoethoxy)-N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-5-fluorobenzamide
CID 119064151
2-(3-aminopropoxy)-5-fluoro-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]benzamide
CID 118773023

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-(2-aminoethoxy)-5-fluoro-N-[[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]methyl]benzamide?
The IUPAC name of acetic acid;2-(2-aminoethoxy)-5-fluoro-N-[[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]methyl]benzamide (CID 154904996) is acetic acid;2-(2-aminoethoxy)-5-fluoro-N-[[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]methyl]benzamide.
What is the SMILES notation for acetic acid;2-(2-aminoethoxy)-5-fluoro-N-[[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]methyl]benzamide?
The canonical SMILES for acetic acid;2-(2-aminoethoxy)-5-fluoro-N-[[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]methyl]benzamide is CC(=O)O.CC(=O)O.Cc1nccn1CC1(CNC(=O)c2cc(F)ccc2OCCN)CC1.
What is the InChIKey of acetic acid;2-(2-aminoethoxy)-5-fluoro-N-[[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]methyl]benzamide?
The InChIKey is TYJBKSHMACYQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O2.2C2H4O2/c1-13-21-7-8-23(13)12-18(4-5-18)11-22-17(24)15-10-14(19)2-3-16(15)25-9-6-20;2*1-2(3)4/h2-3,7-8,10H,4-6,9,11-12,20H2,1H3,(H,22,24);2*1H3,(H,3,4).
What are the key properties of acetic acid;2-(2-aminoethoxy)-5-fluoro-N-[[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]methyl]benzamide?
acetic acid;2-(2-aminoethoxy)-5-fluoro-N-[[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]methyl]benzamide has a molecular weight of 466.51 g/mol, XLogP of 2.06, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-(2-aminoethoxy)-5-fluoro-N-[[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]methyl]benzamide is sourced from PubChem (CID 154904996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).