(2R)-2-amino-N-[[4-(1-phenylethylamino)oxan-4-yl]methyl]propanamide;dihydrochloride

C17H29Cl2N3O2 — CID 119888303

IUPAC(2R)-2-amino-N-[[4-(1-phenylethylamino)oxan-4-yl]methyl]propanamide;dihydrochloride
SMILESCC(NC1(CNC(=O)[C@@H](C)N)CCOCC1)c1ccccc1.Cl.Cl
InChIInChI=1S/C17H27N3O2.2ClH/c1-13(18)16(21)19-12-17(8-10-22-11-9-17)20-14(2)15-6-4-3-5-7-15;;/h3-7,13-14,20H,8-12,18H2,1-2H3,(H,19,21);2*1H/t13-,14?;;/m1../s1
InChIKeyBESXBVRHFVHPRB-LKADWNHWSA-N
MW378.34 g/mol
LogP2.19
Rot. Bonds6

About (2R)-2-amino-N-[[4-(1-phenylethylamino)oxan-4-yl]methyl]propanamide;dihydrochloride

(2R)-2-amino-N-[[4-(1-phenylethylamino)oxan-4-yl]methyl]propanamide;dihydrochloride (PubChem CID 119888303) has the molecular formula C17H29Cl2N3O2 and a molecular weight of 378.34 g/mol. Its IUPAC name is (2R)-2-amino-N-[[4-(1-phenylethylamino)oxan-4-yl]methyl]propanamide;dihydrochloride.

Molecular Properties

Compound Name(2R)-2-amino-N-[[4-(1-phenylethylamino)oxan-4-yl]methyl]propanamide;dihydrochloride
PubChem CID119888303
Molecular FormulaC17H29Cl2N3O2
Molecular Weight378.34 g/mol
Exact Mass377.16
IUPAC Name(2R)-2-amino-N-[[4-(1-phenylethylamino)oxan-4-yl]methyl]propanamide;dihydrochloride
SMILESCC(NC1(CNC(=O)[C@@H](C)N)CCOCC1)c1ccccc1.Cl.Cl
InChIInChI=1S/C17H27N3O2.2ClH/c1-13(18)16(21)19-12-17(8-10-22-11-9-17)20-14(2)15-6-4-3-5-7-15;;/h3-7,13-14,20H,8-12,18H2,1-2H3,(H,19,21);2*1H/t13-,14?;;/m1../s1
InChIKeyBESXBVRHFVHPRB-LKADWNHWSA-N
XLogP2.19
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R)-2-amino-N-[[4-(1-phenylethylamino)oxan-4-yl]methyl]propanamide;dihydrochloride with MolForge

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Related Compounds

4-(aminomethyl)-N-[(1S)-1-phenylethyl]oxan-4-amine
CID 95241594
2-amino-3-phenyl-N-[[1-(1-phenylethylamino)cyclopentyl]methyl]propanamide;dihydrochloride
CID 119884525
N-[[4-[[(1S)-1-phenylethyl]amino]oxan-4-yl]methyl]thiophene-3-carboxamide
CID 96540062
N-[[4-[[(1R)-1-phenylethyl]amino]oxan-4-yl]methyl]thiophene-3-carboxamide
CID 96540063
5-methyl-N-[[4-(1-phenylethylamino)oxan-4-yl]methyl]-1-benzofuran-2-carboxamide
CID 75463887
N-[[4-[[(1R)-1-phenylethyl]amino]oxan-4-yl]methyl]-2H-triazole-4-carboxamide
CID 96539972
2-methyl-1-[(2-methylphenyl)methyl]-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine
CID 111831193
N-[[4-[[(1R)-1-phenylethyl]amino]oxan-4-yl]methyl]-1,3-thiazole-4-carboxamide
CID 96539984
2-methyl-1-[[4-(1-phenylethylamino)oxan-4-yl]methyl]-3-prop-2-enylguanidine
CID 111826452
2-methyl-1-(5-methylhexan-2-yl)-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine
CID 111828695
(2R)-2-amino-N-[[1-[hydroxy(phenyl)methyl]cyclopropyl]methyl]propanamide
CID 120873430
N-[3-oxo-3-[[4-(1-phenylethylamino)oxan-4-yl]methylamino]propyl]cyclohexanecarboxamide
CID 86947103

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[[4-(1-phenylethylamino)oxan-4-yl]methyl]propanamide;dihydrochloride?
The IUPAC name of (2R)-2-amino-N-[[4-(1-phenylethylamino)oxan-4-yl]methyl]propanamide;dihydrochloride (CID 119888303) is (2R)-2-amino-N-[[4-(1-phenylethylamino)oxan-4-yl]methyl]propanamide;dihydrochloride.
What is the SMILES notation for (2R)-2-amino-N-[[4-(1-phenylethylamino)oxan-4-yl]methyl]propanamide;dihydrochloride?
The canonical SMILES for (2R)-2-amino-N-[[4-(1-phenylethylamino)oxan-4-yl]methyl]propanamide;dihydrochloride is CC(NC1(CNC(=O)[C@@H](C)N)CCOCC1)c1ccccc1.Cl.Cl.
What is the InChIKey of (2R)-2-amino-N-[[4-(1-phenylethylamino)oxan-4-yl]methyl]propanamide;dihydrochloride?
The InChIKey is BESXBVRHFVHPRB-LKADWNHWSA-N. The full InChI is InChI=1S/C17H27N3O2.2ClH/c1-13(18)16(21)19-12-17(8-10-22-11-9-17)20-14(2)15-6-4-3-5-7-15;;/h3-7,13-14,20H,8-12,18H2,1-2H3,(H,19,21);2*1H/t13-,14?;;/m1../s1.
What are the key properties of (2R)-2-amino-N-[[4-(1-phenylethylamino)oxan-4-yl]methyl]propanamide;dihydrochloride?
(2R)-2-amino-N-[[4-(1-phenylethylamino)oxan-4-yl]methyl]propanamide;dihydrochloride has a molecular weight of 378.34 g/mol, XLogP of 2.19, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[[4-(1-phenylethylamino)oxan-4-yl]methyl]propanamide;dihydrochloride is sourced from PubChem (CID 119888303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).