N-[2-[4-[3-(1-cyanopropan-2-ylamino)-2-hydroxypropoxy]phenyl]-1-methoxyethenyl]formamide

C17H23N3O4 — CID 173455479

IUPACN-[2-[4-[3-(1-cyanopropan-2-ylamino)-2-hydroxypropoxy]phenyl]-1-methoxyethenyl]formamide
SMILESCOC(=Cc1ccc(OCC(O)CNC(C)CC#N)cc1)NC=O
InChIInChI=1S/C17H23N3O4/c1-13(7-8-18)19-10-15(22)11-24-16-5-3-14(4-6-16)9-17(23-2)20-12-21/h3-6,9,12-13,15,19,22H,7,10-11H2,1-2H3,(H,20,21)
InChIKeyNXFRDBIKPKNGMC-UHFFFAOYSA-N
MW333.39 g/mol
LogP1.01
Rot. Bonds11

About N-[2-[4-[3-(1-cyanopropan-2-ylamino)-2-hydroxypropoxy]phenyl]-1-methoxyethenyl]formamide

N-[2-[4-[3-(1-cyanopropan-2-ylamino)-2-hydroxypropoxy]phenyl]-1-methoxyethenyl]formamide (PubChem CID 173455479) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is N-[2-[4-[3-(1-cyanopropan-2-ylamino)-2-hydroxypropoxy]phenyl]-1-methoxyethenyl]formamide.

Molecular Properties

Compound NameN-[2-[4-[3-(1-cyanopropan-2-ylamino)-2-hydroxypropoxy]phenyl]-1-methoxyethenyl]formamide
PubChem CID173455479
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC NameN-[2-[4-[3-(1-cyanopropan-2-ylamino)-2-hydroxypropoxy]phenyl]-1-methoxyethenyl]formamide
SMILESCOC(=Cc1ccc(OCC(O)CNC(C)CC#N)cc1)NC=O
InChIInChI=1S/C17H23N3O4/c1-13(7-8-18)19-10-15(22)11-24-16-5-3-14(4-6-16)9-17(23-2)20-12-21/h3-6,9,12-13,15,19,22H,7,10-11H2,1-2H3,(H,20,21)
InChIKeyNXFRDBIKPKNGMC-UHFFFAOYSA-N
XLogP1.01
TPSA103.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[1-butoxy-2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethenyl]formamide
CID 173455468
4-[2-hydroxy-3-(1-hydroxypropan-2-ylamino)propoxy]benzonitrile
CID 60908540
4-[2-hydroxy-3-(4-methylpentan-2-ylamino)propoxy]benzonitrile
CID 60902011
4-[2-hydroxy-3-(4-hydroxybutan-2-ylamino)propoxy]benzonitrile
CID 83176338
4-[2-hydroxy-3-(pentan-2-ylamino)propoxy]benzonitrile
CID 60634605
1-(4-ethylphenoxy)-3-(1-hydroxypropan-2-ylamino)propan-2-ol
CID 60909876
4-[(2S)-2-hydroxy-3-[[(2R)-3-methylbutan-2-yl]amino]propoxy]benzonitrile
CID 93381110
3-[2-hydroxy-3-(4-methoxybutan-2-ylamino)propoxy]benzonitrile
CID 64604865
1-(4-fluorophenoxy)-3-(1-hydroxypropan-2-ylamino)propan-2-ol
CID 60909045
1-(hexan-2-ylamino)-3-(4-methoxyphenoxy)propan-2-ol
CID 62200405
1-(1-methylsulfonylpropan-2-ylamino)-3-phenoxypropan-2-ol
CID 64642817
(2R)-1-phenoxy-3-(propan-2-ylamino)propan-2-ol
CID 843464

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[3-(1-cyanopropan-2-ylamino)-2-hydroxypropoxy]phenyl]-1-methoxyethenyl]formamide?
The IUPAC name of N-[2-[4-[3-(1-cyanopropan-2-ylamino)-2-hydroxypropoxy]phenyl]-1-methoxyethenyl]formamide (CID 173455479) is N-[2-[4-[3-(1-cyanopropan-2-ylamino)-2-hydroxypropoxy]phenyl]-1-methoxyethenyl]formamide.
What is the SMILES notation for N-[2-[4-[3-(1-cyanopropan-2-ylamino)-2-hydroxypropoxy]phenyl]-1-methoxyethenyl]formamide?
The canonical SMILES for N-[2-[4-[3-(1-cyanopropan-2-ylamino)-2-hydroxypropoxy]phenyl]-1-methoxyethenyl]formamide is COC(=Cc1ccc(OCC(O)CNC(C)CC#N)cc1)NC=O.
What is the InChIKey of N-[2-[4-[3-(1-cyanopropan-2-ylamino)-2-hydroxypropoxy]phenyl]-1-methoxyethenyl]formamide?
The InChIKey is NXFRDBIKPKNGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-13(7-8-18)19-10-15(22)11-24-16-5-3-14(4-6-16)9-17(23-2)20-12-21/h3-6,9,12-13,15,19,22H,7,10-11H2,1-2H3,(H,20,21).
What are the key properties of N-[2-[4-[3-(1-cyanopropan-2-ylamino)-2-hydroxypropoxy]phenyl]-1-methoxyethenyl]formamide?
N-[2-[4-[3-(1-cyanopropan-2-ylamino)-2-hydroxypropoxy]phenyl]-1-methoxyethenyl]formamide has a molecular weight of 333.39 g/mol, XLogP of 1.01, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[3-(1-cyanopropan-2-ylamino)-2-hydroxypropoxy]phenyl]-1-methoxyethenyl]formamide is sourced from PubChem (CID 173455479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).