N-[(E)-4-hydroxy-3-methylbut-2-enyl]-N-[1-(4-phenoxyphenyl)ethyl]formamide;prop-1-ene

C23H29NO3 — CID 143187809

IUPACN-[(E)-4-hydroxy-3-methylbut-2-enyl]-N-[1-(4-phenoxyphenyl)ethyl]formamide;prop-1-ene
SMILESC/C(=C\CN(C=O)C(C)c1ccc(Oc2ccccc2)cc1)CO.C=CC
InChIInChI=1S/C20H23NO3.C3H6/c1-16(14-22)12-13-21(15-23)17(2)18-8-10-20(11-9-18)24-19-6-4-3-5-7-19;1-3-2/h3-12,15,17,22H,13-14H2,1-2H3;3H,1H2,2H3/b16-12+;
InChIKeyHRJJXIRQLXZYRQ-CLNHMMGSSA-N
MW367.49 g/mol
LogP5.13
Rot. Bonds8

About N-[(E)-4-hydroxy-3-methylbut-2-enyl]-N-[1-(4-phenoxyphenyl)ethyl]formamide;prop-1-ene

N-[(E)-4-hydroxy-3-methylbut-2-enyl]-N-[1-(4-phenoxyphenyl)ethyl]formamide;prop-1-ene (PubChem CID 143187809) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is N-[(E)-4-hydroxy-3-methylbut-2-enyl]-N-[1-(4-phenoxyphenyl)ethyl]formamide;prop-1-ene.

Molecular Properties

Compound NameN-[(E)-4-hydroxy-3-methylbut-2-enyl]-N-[1-(4-phenoxyphenyl)ethyl]formamide;prop-1-ene
PubChem CID143187809
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC NameN-[(E)-4-hydroxy-3-methylbut-2-enyl]-N-[1-(4-phenoxyphenyl)ethyl]formamide;prop-1-ene
SMILESC/C(=C\CN(C=O)C(C)c1ccc(Oc2ccccc2)cc1)CO.C=CC
InChIInChI=1S/C20H23NO3.C3H6/c1-16(14-22)12-13-21(15-23)17(2)18-8-10-20(11-9-18)24-19-6-4-3-5-7-19;1-3-2/h3-12,15,17,22H,13-14H2,1-2H3;3H,1H2,2H3/b16-12+;
InChIKeyHRJJXIRQLXZYRQ-CLNHMMGSSA-N
XLogP5.13
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.49
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

buta-1,3-diene;N,N-dimethyl-1-(4-phenoxyphenyl)ethanamine;ethane
CID 145029276
2-(4-phenoxyphenyl)propanoic acid
CID 527817
3-[4-(4-phenoxyphenoxy)phenyl]butanoic acid
CID 70842776
N-(2,3-dihydroxypropyl)-N-(4-phenoxyphenyl)formamide
CID 71419276
3-methylbutan-1-ol;phenoxybenzene
CID 175265119
1-(4-phenoxyphenyl)ethanol;hydrochloride
CID 67663526
3-methyl-4-(4-phenoxyphenyl)but-3-enal
CID 173397348
1-(1-chloroethyl)-4-phenoxybenzene
CID 18342950
dimethylamino-(4-phenoxyphenyl)methanol
CID 116909552
2-(4-phenoxyphenyl)propan-1-amine
CID 16736129
4-hydroxy-4-(4-phenoxyphenyl)butanoic acid
CID 43209399
(1R,2S)-1-amino-3-methyl-1-(4-phenoxyphenyl)butan-2-ol;hydrochloride
CID 171263705

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-hydroxy-3-methylbut-2-enyl]-N-[1-(4-phenoxyphenyl)ethyl]formamide;prop-1-ene?
The IUPAC name of N-[(E)-4-hydroxy-3-methylbut-2-enyl]-N-[1-(4-phenoxyphenyl)ethyl]formamide;prop-1-ene (CID 143187809) is N-[(E)-4-hydroxy-3-methylbut-2-enyl]-N-[1-(4-phenoxyphenyl)ethyl]formamide;prop-1-ene.
What is the SMILES notation for N-[(E)-4-hydroxy-3-methylbut-2-enyl]-N-[1-(4-phenoxyphenyl)ethyl]formamide;prop-1-ene?
The canonical SMILES for N-[(E)-4-hydroxy-3-methylbut-2-enyl]-N-[1-(4-phenoxyphenyl)ethyl]formamide;prop-1-ene is C/C(=C\CN(C=O)C(C)c1ccc(Oc2ccccc2)cc1)CO.C=CC.
What is the InChIKey of N-[(E)-4-hydroxy-3-methylbut-2-enyl]-N-[1-(4-phenoxyphenyl)ethyl]formamide;prop-1-ene?
The InChIKey is HRJJXIRQLXZYRQ-CLNHMMGSSA-N. The full InChI is InChI=1S/C20H23NO3.C3H6/c1-16(14-22)12-13-21(15-23)17(2)18-8-10-20(11-9-18)24-19-6-4-3-5-7-19;1-3-2/h3-12,15,17,22H,13-14H2,1-2H3;3H,1H2,2H3/b16-12+;.
What are the key properties of N-[(E)-4-hydroxy-3-methylbut-2-enyl]-N-[1-(4-phenoxyphenyl)ethyl]formamide;prop-1-ene?
N-[(E)-4-hydroxy-3-methylbut-2-enyl]-N-[1-(4-phenoxyphenyl)ethyl]formamide;prop-1-ene has a molecular weight of 367.49 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-hydroxy-3-methylbut-2-enyl]-N-[1-(4-phenoxyphenyl)ethyl]formamide;prop-1-ene is sourced from PubChem (CID 143187809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).