N-[(2S)-1-aminopropan-2-yl]-2-(4-methylphenyl)oxane-3-carboxamide

C16H24N2O2 — CID 120508179

IUPACN-[(2S)-1-aminopropan-2-yl]-2-(4-methylphenyl)oxane-3-carboxamide
SMILESCc1ccc(C2OCCCC2C(=O)N[C@@H](C)CN)cc1
InChIInChI=1S/C16H24N2O2/c1-11-5-7-13(8-6-11)15-14(4-3-9-20-15)16(19)18-12(2)10-17/h5-8,12,14-15H,3-4,9-10,17H2,1-2H3,(H,18,19)/t12-,14?,15?/m0/s1
InChIKeyBKFYGOYYZCCTSN-GRTSSRMGSA-N
MW276.38 g/mol
LogP1.93
Rot. Bonds4

About N-[(2S)-1-aminopropan-2-yl]-2-(4-methylphenyl)oxane-3-carboxamide

N-[(2S)-1-aminopropan-2-yl]-2-(4-methylphenyl)oxane-3-carboxamide (PubChem CID 120508179) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is N-[(2S)-1-aminopropan-2-yl]-2-(4-methylphenyl)oxane-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-aminopropan-2-yl]-2-(4-methylphenyl)oxane-3-carboxamide
PubChem CID120508179
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC NameN-[(2S)-1-aminopropan-2-yl]-2-(4-methylphenyl)oxane-3-carboxamide
SMILESCc1ccc(C2OCCCC2C(=O)N[C@@H](C)CN)cc1
InChIInChI=1S/C16H24N2O2/c1-11-5-7-13(8-6-11)15-14(4-3-9-20-15)16(19)18-12(2)10-17/h5-8,12,14-15H,3-4,9-10,17H2,1-2H3,(H,18,19)/t12-,14?,15?/m0/s1
InChIKeyBKFYGOYYZCCTSN-GRTSSRMGSA-N
XLogP1.93
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(methylamino)propyl]-2-(4-methylphenyl)oxane-3-carboxamide;hydrochloride
CID 120830094
2-[[(2S,3S)-2-(4-methylphenyl)oxane-3-carbonyl]amino]acetic acid
CID 125151438
N-(2-amino-2-ethylbutyl)-2-(4-methylphenyl)oxane-3-carboxamide
CID 119640603
N-[3-(methylamino)propyl]-2-(4-methylphenyl)oxane-3-carboxamide
CID 119430513
4-[[2-(4-methylphenyl)oxane-3-carbonyl]amino]butanoic acid
CID 119171119
(2R,3R)-2-(4-methylphenyl)-N-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]oxane-3-carboxamide
CID 100832650
(2R,3R)-2-(4-methylphenyl)-N-(2H-tetrazol-5-yl)oxane-3-carboxamide
CID 96565011
(2S,3R)-2-(4-methylphenyl)-N-(2H-tetrazol-5-yl)oxane-3-carboxamide
CID 96565010
1-butan-2-yl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111478581
2-(4-methylphenyl)-N-piperidin-3-yloxane-3-carboxamide
CID 119425325
2-(4-methylphenyl)-N-(2-piperazin-1-ylethyl)oxane-3-carboxamide
CID 119445798
N-pent-1-yn-3-yl-2-phenyloxane-3-carboxamide
CID 103578898

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-aminopropan-2-yl]-2-(4-methylphenyl)oxane-3-carboxamide?
The IUPAC name of N-[(2S)-1-aminopropan-2-yl]-2-(4-methylphenyl)oxane-3-carboxamide (CID 120508179) is N-[(2S)-1-aminopropan-2-yl]-2-(4-methylphenyl)oxane-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-aminopropan-2-yl]-2-(4-methylphenyl)oxane-3-carboxamide?
The canonical SMILES for N-[(2S)-1-aminopropan-2-yl]-2-(4-methylphenyl)oxane-3-carboxamide is Cc1ccc(C2OCCCC2C(=O)N[C@@H](C)CN)cc1.
What is the InChIKey of N-[(2S)-1-aminopropan-2-yl]-2-(4-methylphenyl)oxane-3-carboxamide?
The InChIKey is BKFYGOYYZCCTSN-GRTSSRMGSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-11-5-7-13(8-6-11)15-14(4-3-9-20-15)16(19)18-12(2)10-17/h5-8,12,14-15H,3-4,9-10,17H2,1-2H3,(H,18,19)/t12-,14?,15?/m0/s1.
What are the key properties of N-[(2S)-1-aminopropan-2-yl]-2-(4-methylphenyl)oxane-3-carboxamide?
N-[(2S)-1-aminopropan-2-yl]-2-(4-methylphenyl)oxane-3-carboxamide has a molecular weight of 276.38 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-aminopropan-2-yl]-2-(4-methylphenyl)oxane-3-carboxamide is sourced from PubChem (CID 120508179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).