2-amino-N-[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]-2-(oxan-4-yl)acetamide;dihydrochloride

C18H28Cl2FN3O3 — CID 120800997

IUPAC2-amino-N-[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]-2-(oxan-4-yl)acetamide;dihydrochloride
SMILESCl.Cl.NC(C(=O)Nc1ccc(NCC2CCCO2)c(F)c1)C1CCOCC1
InChIInChI=1S/C18H26FN3O3.2ClH/c19-15-10-13(3-4-16(15)21-11-14-2-1-7-25-14)22-18(23)17(20)12-5-8-24-9-6-12;;/h3-4,10,12,14,17,21H,1-2,5-9,11,20H2,(H,22,23);2*1H
InChIKeyPAMMHHLKULNNGR-UHFFFAOYSA-N
MW424.34 g/mol
LogP2.95
Rot. Bonds6

About 2-amino-N-[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]-2-(oxan-4-yl)acetamide;dihydrochloride

2-amino-N-[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]-2-(oxan-4-yl)acetamide;dihydrochloride (PubChem CID 120800997) has the molecular formula C18H28Cl2FN3O3 and a molecular weight of 424.34 g/mol. Its IUPAC name is 2-amino-N-[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]-2-(oxan-4-yl)acetamide;dihydrochloride.

Molecular Properties

Compound Name2-amino-N-[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]-2-(oxan-4-yl)acetamide;dihydrochloride
PubChem CID120800997
Molecular FormulaC18H28Cl2FN3O3
Molecular Weight424.34 g/mol
Exact Mass423.15
IUPAC Name2-amino-N-[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]-2-(oxan-4-yl)acetamide;dihydrochloride
SMILESCl.Cl.NC(C(=O)Nc1ccc(NCC2CCCO2)c(F)c1)C1CCOCC1
InChIInChI=1S/C18H26FN3O3.2ClH/c19-15-10-13(3-4-16(15)21-11-14-2-1-7-25-14)22-18(23)17(20)12-5-8-24-9-6-12;;/h3-4,10,12,14,17,21H,1-2,5-9,11,20H2,(H,22,23);2*1H
InChIKeyPAMMHHLKULNNGR-UHFFFAOYSA-N
XLogP2.95
TPSA85.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.34
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N-[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]-2-methylbutanamide;dihydrochloride
CID 120504135
N-[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]-2-methyl-3-(methylamino)propanamide
CID 119892357
1-amino-N-[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]cyclopropane-1-carboxamide;dihydrochloride
CID 119892314
2-amino-2-(oxan-4-yl)-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]acetamide
CID 120785442
2-amino-N-(3,4-difluorophenyl)-2-(oxan-4-yl)acetamide
CID 120782962
7-amino-N-[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]heptanamide
CID 119892317
2-chloro-N-[3-fluoro-4-[[(2S)-oxolan-2-yl]methylamino]phenyl]-1,3-thiazole-4-carboxamide
CID 97309960
N-[3-fluoro-4-[[(2S)-oxolan-2-yl]methylamino]phenyl]-6-methylpyridine-3-carboxamide
CID 95774376
4-[[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]carbamoyl]pyridine-2-carboxylic acid
CID 119186214
N-(3-acetamido-4-fluorophenyl)-2-amino-2-(oxan-4-yl)acetamide;hydrochloride
CID 120785529
3-cyano-N-[3-fluoro-4-[[(2R)-oxolan-2-yl]methylamino]phenyl]benzamide
CID 95633182
1-cyano-N-[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]cyclohexane-1-carboxamide
CID 56794269

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]-2-(oxan-4-yl)acetamide;dihydrochloride?
The IUPAC name of 2-amino-N-[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]-2-(oxan-4-yl)acetamide;dihydrochloride (CID 120800997) is 2-amino-N-[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]-2-(oxan-4-yl)acetamide;dihydrochloride.
What is the SMILES notation for 2-amino-N-[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]-2-(oxan-4-yl)acetamide;dihydrochloride?
The canonical SMILES for 2-amino-N-[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]-2-(oxan-4-yl)acetamide;dihydrochloride is Cl.Cl.NC(C(=O)Nc1ccc(NCC2CCCO2)c(F)c1)C1CCOCC1.
What is the InChIKey of 2-amino-N-[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]-2-(oxan-4-yl)acetamide;dihydrochloride?
The InChIKey is PAMMHHLKULNNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN3O3.2ClH/c19-15-10-13(3-4-16(15)21-11-14-2-1-7-25-14)22-18(23)17(20)12-5-8-24-9-6-12;;/h3-4,10,12,14,17,21H,1-2,5-9,11,20H2,(H,22,23);2*1H.
What are the key properties of 2-amino-N-[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]-2-(oxan-4-yl)acetamide;dihydrochloride?
2-amino-N-[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]-2-(oxan-4-yl)acetamide;dihydrochloride has a molecular weight of 424.34 g/mol, XLogP of 2.95, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]-2-(oxan-4-yl)acetamide;dihydrochloride is sourced from PubChem (CID 120800997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).