benzene;N-(1-hydroxybutyl)prop-2-enamide;phenol

C19H25NO3 — CID 174886545

IUPACbenzene;N-(1-hydroxybutyl)prop-2-enamide;phenol
SMILESC=CC(=O)NC(O)CCC.Oc1ccccc1.c1ccccc1
InChIInChI=1S/C7H13NO2.C6H6O.C6H6/c1-3-5-7(10)8-6(9)4-2;7-6-4-2-1-3-5-6;1-2-4-6-5-3-1/h4,7,10H,2-3,5H2,1H3,(H,8,9);1-5,7H;1-6H
InChIKeyMNEAOLPMNZGHDG-UHFFFAOYSA-N
MW315.41 g/mol
LogP3.49
Rot. Bonds4

About benzene;N-(1-hydroxybutyl)prop-2-enamide;phenol

benzene;N-(1-hydroxybutyl)prop-2-enamide;phenol (PubChem CID 174886545) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is benzene;N-(1-hydroxybutyl)prop-2-enamide;phenol.

Molecular Properties

Compound Namebenzene;N-(1-hydroxybutyl)prop-2-enamide;phenol
PubChem CID174886545
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Namebenzene;N-(1-hydroxybutyl)prop-2-enamide;phenol
SMILESC=CC(=O)NC(O)CCC.Oc1ccccc1.c1ccccc1
InChIInChI=1S/C7H13NO2.C6H6O.C6H6/c1-3-5-7(10)8-6(9)4-2;7-6-4-2-1-3-5-6;1-2-4-6-5-3-1/h4,7,10H,2-3,5H2,1H3,(H,8,9);1-5,7H;1-6H
InChIKeyMNEAOLPMNZGHDG-UHFFFAOYSA-N
XLogP3.49
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze benzene;N-(1-hydroxybutyl)prop-2-enamide;phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(prop-2-enoylamino)pentanoic acid
CID 18798141
benzene;phenol;prop-2-enoic acid
CID 174875932
2-methylpentanal;phenol
CID 174274492
phenol;bis(prop-2-enoic acid);hydrofluoride
CID 175753146
N-[(dibutylamino)-phenylmethyl]prop-2-enamide
CID 91423173
(2S)-3-(2-ethylphenyl)-2-(prop-2-enoylamino)propanoic acid
CID 67680227
N-[2-(3-hydroxyphenyl)-1-phenylethyl]prop-2-enamide
CID 146094351
2-phenyl-1-(prop-2-enoylamino)nonane-1-sulfonic acid
CID 162517568
benzene;phenol;prop-1-ene
CID 174830652
benzene;phenol;propane
CID 157176896
ethene;phenol
CID 22228706
phenol;propane-1,2-diol;prop-1-ene
CID 174392843

Frequently Asked Questions

What is the IUPAC name of benzene;N-(1-hydroxybutyl)prop-2-enamide;phenol?
The IUPAC name of benzene;N-(1-hydroxybutyl)prop-2-enamide;phenol (CID 174886545) is benzene;N-(1-hydroxybutyl)prop-2-enamide;phenol.
What is the SMILES notation for benzene;N-(1-hydroxybutyl)prop-2-enamide;phenol?
The canonical SMILES for benzene;N-(1-hydroxybutyl)prop-2-enamide;phenol is C=CC(=O)NC(O)CCC.Oc1ccccc1.c1ccccc1.
What is the InChIKey of benzene;N-(1-hydroxybutyl)prop-2-enamide;phenol?
The InChIKey is MNEAOLPMNZGHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2.C6H6O.C6H6/c1-3-5-7(10)8-6(9)4-2;7-6-4-2-1-3-5-6;1-2-4-6-5-3-1/h4,7,10H,2-3,5H2,1H3,(H,8,9);1-5,7H;1-6H.
What are the key properties of benzene;N-(1-hydroxybutyl)prop-2-enamide;phenol?
benzene;N-(1-hydroxybutyl)prop-2-enamide;phenol has a molecular weight of 315.41 g/mol, XLogP of 3.49, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;N-(1-hydroxybutyl)prop-2-enamide;phenol is sourced from PubChem (CID 174886545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).