N-[2-[[3-[2-cyano-4-(2-propoxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]-N-(oxan-4-yl)formamide

C23H35N3O6 — CID 88626344

IUPACN-[2-[[3-[2-cyano-4-(2-propoxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]-N-(oxan-4-yl)formamide
SMILESCCCOCCOc1ccc(OCC(O)CNCCN(C=O)C2CCOCC2)c(C#N)c1
InChIInChI=1S/C23H35N3O6/c1-2-9-29-12-13-31-22-3-4-23(19(14-22)15-24)32-17-21(28)16-25-7-8-26(18-27)20-5-10-30-11-6-20/h3-4,14,18,20-21,25,28H,2,5-13,16-17H2,1H3
InChIKeyWJYZBQGWTHZTHD-UHFFFAOYSA-N
MW449.55 g/mol
LogP1.33
Rot. Bonds16

About N-[2-[[3-[2-cyano-4-(2-propoxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]-N-(oxan-4-yl)formamide

N-[2-[[3-[2-cyano-4-(2-propoxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]-N-(oxan-4-yl)formamide (PubChem CID 88626344) has the molecular formula C23H35N3O6 and a molecular weight of 449.55 g/mol. Its IUPAC name is N-[2-[[3-[2-cyano-4-(2-propoxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]-N-(oxan-4-yl)formamide.

Molecular Properties

Compound NameN-[2-[[3-[2-cyano-4-(2-propoxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]-N-(oxan-4-yl)formamide
PubChem CID88626344
Molecular FormulaC23H35N3O6
Molecular Weight449.55 g/mol
Exact Mass449.25
IUPAC NameN-[2-[[3-[2-cyano-4-(2-propoxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]-N-(oxan-4-yl)formamide
SMILESCCCOCCOc1ccc(OCC(O)CNCCN(C=O)C2CCOCC2)c(C#N)c1
InChIInChI=1S/C23H35N3O6/c1-2-9-29-12-13-31-22-3-4-23(19(14-22)15-24)32-17-21(28)16-25-7-8-26(18-27)20-5-10-30-11-6-20/h3-4,14,18,20-21,25,28H,2,5-13,16-17H2,1H3
InChIKeyWJYZBQGWTHZTHD-UHFFFAOYSA-N
XLogP1.33
TPSA113.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(cyclopropylmethoxy)ethoxy]-2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]benzonitrile
CID 14011555
2-[2-hydroxy-3-[methyl(oxan-4-yl)amino]propoxy]benzonitrile
CID 43611126
1-(2-aminoethylamino)-3-[4-(2-propoxyethoxy)phenoxy]propan-2-ol
CID 23349125
N-[(2S)-2-[[(2S)-2-hydroxy-3-[4-(2-propoxyethoxy)phenoxy]propyl]amino]propyl]oxane-4-carboxamide
CID 54002784
2-[3-[2-(diethylamino)ethylamino]-2-hydroxypropoxy]benzonitrile
CID 60896612
2-[2-hydroxy-3-[2-(oxolan-2-yl)ethylamino]propoxy]benzonitrile
CID 61039506
but-2-enedioic acid;1-[4-[2-hydroxy-3-(propylamino)propoxy]-3-(propoxymethyl)phenyl]ethanone
CID 44723712
3-[2-hydroxy-3-(oxan-4-ylmethylamino)propoxy]benzonitrile
CID 63711326
1-(oxan-4-ylmethoxy)-3-(propylamino)propan-2-ol
CID 62382435
(E)-but-2-enedioic acid;bis(1-[4-[3-(butylamino)-2-hydroxypropoxy]-3-(propoxymethyl)phenyl]ethanone)
CID 6448830
4-[(2S)-3-[2-(dimethylamino)ethylamino]-2-hydroxypropoxy]benzonitrile
CID 93381176
5-(2-butoxyethoxy)-2-nitrobenzonitrile
CID 115501458

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-[2-cyano-4-(2-propoxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]-N-(oxan-4-yl)formamide?
The IUPAC name of N-[2-[[3-[2-cyano-4-(2-propoxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]-N-(oxan-4-yl)formamide (CID 88626344) is N-[2-[[3-[2-cyano-4-(2-propoxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]-N-(oxan-4-yl)formamide.
What is the SMILES notation for N-[2-[[3-[2-cyano-4-(2-propoxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]-N-(oxan-4-yl)formamide?
The canonical SMILES for N-[2-[[3-[2-cyano-4-(2-propoxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]-N-(oxan-4-yl)formamide is CCCOCCOc1ccc(OCC(O)CNCCN(C=O)C2CCOCC2)c(C#N)c1.
What is the InChIKey of N-[2-[[3-[2-cyano-4-(2-propoxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]-N-(oxan-4-yl)formamide?
The InChIKey is WJYZBQGWTHZTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O6/c1-2-9-29-12-13-31-22-3-4-23(19(14-22)15-24)32-17-21(28)16-25-7-8-26(18-27)20-5-10-30-11-6-20/h3-4,14,18,20-21,25,28H,2,5-13,16-17H2,1H3.
What are the key properties of N-[2-[[3-[2-cyano-4-(2-propoxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]-N-(oxan-4-yl)formamide?
N-[2-[[3-[2-cyano-4-(2-propoxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]-N-(oxan-4-yl)formamide has a molecular weight of 449.55 g/mol, XLogP of 1.33, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-[2-cyano-4-(2-propoxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]-N-(oxan-4-yl)formamide is sourced from PubChem (CID 88626344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).