N-[(2S)-2-[[(2S)-2-hydroxy-3-[4-(2-propoxyethoxy)phenoxy]propyl]amino]propyl]oxane-4-carboxamide

C23H38N2O6 — CID 54002784

IUPACN-[(2S)-2-[[(2S)-2-hydroxy-3-[4-(2-propoxyethoxy)phenoxy]propyl]amino]propyl]oxane-4-carboxamide
SMILESCCCOCCOc1ccc(OC[C@@H](O)CN[C@@H](C)CNC(=O)C2CCOCC2)cc1
InChIInChI=1S/C23H38N2O6/c1-3-10-28-13-14-30-21-4-6-22(7-5-21)31-17-20(26)16-24-18(2)15-25-23(27)19-8-11-29-12-9-19/h4-7,18-20,24,26H,3,8-17H2,1-2H3,(H,25,27)/t18-,20-/m0/s1
InChIKeyKMUBWPRVDNJCND-ICSRJNTNSA-N
MW438.57 g/mol
LogP1.75
Rot. Bonds15

About N-[(2S)-2-[[(2S)-2-hydroxy-3-[4-(2-propoxyethoxy)phenoxy]propyl]amino]propyl]oxane-4-carboxamide

N-[(2S)-2-[[(2S)-2-hydroxy-3-[4-(2-propoxyethoxy)phenoxy]propyl]amino]propyl]oxane-4-carboxamide (PubChem CID 54002784) has the molecular formula C23H38N2O6 and a molecular weight of 438.57 g/mol. Its IUPAC name is N-[(2S)-2-[[(2S)-2-hydroxy-3-[4-(2-propoxyethoxy)phenoxy]propyl]amino]propyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-[[(2S)-2-hydroxy-3-[4-(2-propoxyethoxy)phenoxy]propyl]amino]propyl]oxane-4-carboxamide
PubChem CID54002784
Molecular FormulaC23H38N2O6
Molecular Weight438.57 g/mol
Exact Mass438.27
IUPAC NameN-[(2S)-2-[[(2S)-2-hydroxy-3-[4-(2-propoxyethoxy)phenoxy]propyl]amino]propyl]oxane-4-carboxamide
SMILESCCCOCCOc1ccc(OC[C@@H](O)CN[C@@H](C)CNC(=O)C2CCOCC2)cc1
InChIInChI=1S/C23H38N2O6/c1-3-10-28-13-14-30-21-4-6-22(7-5-21)31-17-20(26)16-24-18(2)15-25-23(27)19-8-11-29-12-9-19/h4-7,18-20,24,26H,3,8-17H2,1-2H3,(H,25,27)/t18-,20-/m0/s1
InChIKeyKMUBWPRVDNJCND-ICSRJNTNSA-N
XLogP1.75
TPSA98.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-2-[[(2R)-3-[4-[2-[2-(4-fluorophenyl)ethoxy]ethoxy]phenoxy]-2-hydroxypropyl]amino]propyl]oxane-4-carboxamide
CID 70388528
(2S)-1-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 14550295
1-(propan-2-ylamino)-3-[4-(2-propoxyethyl)phenoxy]propan-2-ol
CID 71336051
1-(2-aminoethylamino)-3-[4-(2-propoxyethoxy)phenoxy]propan-2-ol
CID 23349125
1-[2-(4-bromophenoxy)ethoxy]-3-(oxan-4-ylamino)propan-2-ol
CID 122714573
N-[(2R)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]cyclopentanecarboxamide
CID 94678482
1-[2-(4-ethylphenoxy)ethoxy]-3-(propan-2-ylamino)propan-2-ol
CID 4106588
1-[4-[2-hydroxy-3-(oxan-4-ylamino)propoxy]phenyl]ethanone;hydrochloride
CID 122714551
1-octoxy-3-[4-(oxan-4-yl)phenoxy]propan-2-ol
CID 20648308
N-[4-[2-(propylamino)ethoxy]phenyl]oxane-4-carboxamide
CID 18368353
(2R)-1-(4-morpholin-4-ylphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 125487728
N-[2-(3-bromophenoxy)propyl]oxane-4-carboxamide
CID 71993929

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[[(2S)-2-hydroxy-3-[4-(2-propoxyethoxy)phenoxy]propyl]amino]propyl]oxane-4-carboxamide?
The IUPAC name of N-[(2S)-2-[[(2S)-2-hydroxy-3-[4-(2-propoxyethoxy)phenoxy]propyl]amino]propyl]oxane-4-carboxamide (CID 54002784) is N-[(2S)-2-[[(2S)-2-hydroxy-3-[4-(2-propoxyethoxy)phenoxy]propyl]amino]propyl]oxane-4-carboxamide.
What is the SMILES notation for N-[(2S)-2-[[(2S)-2-hydroxy-3-[4-(2-propoxyethoxy)phenoxy]propyl]amino]propyl]oxane-4-carboxamide?
The canonical SMILES for N-[(2S)-2-[[(2S)-2-hydroxy-3-[4-(2-propoxyethoxy)phenoxy]propyl]amino]propyl]oxane-4-carboxamide is CCCOCCOc1ccc(OC[C@@H](O)CN[C@@H](C)CNC(=O)C2CCOCC2)cc1.
What is the InChIKey of N-[(2S)-2-[[(2S)-2-hydroxy-3-[4-(2-propoxyethoxy)phenoxy]propyl]amino]propyl]oxane-4-carboxamide?
The InChIKey is KMUBWPRVDNJCND-ICSRJNTNSA-N. The full InChI is InChI=1S/C23H38N2O6/c1-3-10-28-13-14-30-21-4-6-22(7-5-21)31-17-20(26)16-24-18(2)15-25-23(27)19-8-11-29-12-9-19/h4-7,18-20,24,26H,3,8-17H2,1-2H3,(H,25,27)/t18-,20-/m0/s1.
What are the key properties of N-[(2S)-2-[[(2S)-2-hydroxy-3-[4-(2-propoxyethoxy)phenoxy]propyl]amino]propyl]oxane-4-carboxamide?
N-[(2S)-2-[[(2S)-2-hydroxy-3-[4-(2-propoxyethoxy)phenoxy]propyl]amino]propyl]oxane-4-carboxamide has a molecular weight of 438.57 g/mol, XLogP of 1.75, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[[(2S)-2-hydroxy-3-[4-(2-propoxyethoxy)phenoxy]propyl]amino]propyl]oxane-4-carboxamide is sourced from PubChem (CID 54002784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).