butan-1-ol;(E)-2-cyano-3-[6-(dimethylamino)naphthalen-2-yl]-N-methylprop-2-enamide;2-methylpropane

C25H37N3O2 — CID 156709191

IUPACbutan-1-ol;(E)-2-cyano-3-[6-(dimethylamino)naphthalen-2-yl]-N-methylprop-2-enamide;2-methylpropane
SMILESCC(C)C.CCCCO.CNC(=O)/C(C#N)=C/c1ccc2cc(N(C)C)ccc2c1
InChIInChI=1S/C17H17N3O.C4H10O.C4H10/c1-19-17(21)15(11-18)9-12-4-5-14-10-16(20(2)3)7-6-13(14)8-12;1-2-3-4-5;1-4(2)3/h4-10H,1-3H3,(H,19,21);5H,2-4H2,1H3;4H,1-3H3/b15-9+;;
InChIKeyVNGMOEFITAKCHO-CBNWXSEKSA-N
MW411.59 g/mol
LogP5.00
Rot. Bonds5

About butan-1-ol;(E)-2-cyano-3-[6-(dimethylamino)naphthalen-2-yl]-N-methylprop-2-enamide;2-methylpropane

butan-1-ol;(E)-2-cyano-3-[6-(dimethylamino)naphthalen-2-yl]-N-methylprop-2-enamide;2-methylpropane (PubChem CID 156709191) has the molecular formula C25H37N3O2 and a molecular weight of 411.59 g/mol. Its IUPAC name is butan-1-ol;(E)-2-cyano-3-[6-(dimethylamino)naphthalen-2-yl]-N-methylprop-2-enamide;2-methylpropane.

Molecular Properties

Compound Namebutan-1-ol;(E)-2-cyano-3-[6-(dimethylamino)naphthalen-2-yl]-N-methylprop-2-enamide;2-methylpropane
PubChem CID156709191
Molecular FormulaC25H37N3O2
Molecular Weight411.59 g/mol
Exact Mass411.29
IUPAC Namebutan-1-ol;(E)-2-cyano-3-[6-(dimethylamino)naphthalen-2-yl]-N-methylprop-2-enamide;2-methylpropane
SMILESCC(C)C.CCCCO.CNC(=O)/C(C#N)=C/c1ccc2cc(N(C)C)ccc2c1
InChIInChI=1S/C17H17N3O.C4H10O.C4H10/c1-19-17(21)15(11-18)9-12-4-5-14-10-16(20(2)3)7-6-13(14)8-12;1-2-3-4-5;1-4(2)3/h4-10H,1-3H3,(H,19,21);5H,2-4H2,1H3;4H,1-3H3/b15-9+;;
InChIKeyVNGMOEFITAKCHO-CBNWXSEKSA-N
XLogP5.00
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze butan-1-ol;(E)-2-cyano-3-[6-(dimethylamino)naphthalen-2-yl]-N-methylprop-2-enamide;2-methylpropane 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

(E)-2-cyano-3-[6-(dimethylamino)naphthalen-2-yl]-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide
CID 144927939
(E)-2-cyano-3-[4-(dimethylamino)phenyl]-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide;2-methylpropane
CID 144928042
(E)-2-cyano-N-[(4,6-dihydroxyoxan-2-yl)methyl]-3-[6-(dimethylamino)naphthalen-2-yl]prop-2-enamide
CID 144928295
butan-1-ol;(E)-2-cyano-N-methyl-3-(4-morpholin-4-ylphenyl)prop-2-enamide;ethane;propane
CID 145041551
(E)-2-cyano-3-[6-(dipropylamino)naphthalen-2-yl]-N-(3-ethoxypropyl)prop-2-enamide
CID 174362098
(E)-2-cyano-N-methyl-3-(4-propoxyphenyl)prop-2-enamide
CID 29424540
(Z)-2-cyano-N-methyl-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 903040
(Z)-2-cyano-3-(4-methoxyphenyl)-N-methylprop-2-enamide
CID 19183442
1-cyano-N-(2,3-dihydroxypropyl)-2-[6-(dimethylamino)naphthalen-2-yl]ethenesulfonamide
CID 123814274
(E)-2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]prop-2-enamide
CID 166868642
N-butyl-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide
CID 4806187
(E)-2-cyano-3-[5-[6-(dimethylamino)naphthalen-2-yl]furan-2-yl]-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
CID 159789552

Frequently Asked Questions

What is the IUPAC name of butan-1-ol;(E)-2-cyano-3-[6-(dimethylamino)naphthalen-2-yl]-N-methylprop-2-enamide;2-methylpropane?
The IUPAC name of butan-1-ol;(E)-2-cyano-3-[6-(dimethylamino)naphthalen-2-yl]-N-methylprop-2-enamide;2-methylpropane (CID 156709191) is butan-1-ol;(E)-2-cyano-3-[6-(dimethylamino)naphthalen-2-yl]-N-methylprop-2-enamide;2-methylpropane.
What is the SMILES notation for butan-1-ol;(E)-2-cyano-3-[6-(dimethylamino)naphthalen-2-yl]-N-methylprop-2-enamide;2-methylpropane?
The canonical SMILES for butan-1-ol;(E)-2-cyano-3-[6-(dimethylamino)naphthalen-2-yl]-N-methylprop-2-enamide;2-methylpropane is CC(C)C.CCCCO.CNC(=O)/C(C#N)=C/c1ccc2cc(N(C)C)ccc2c1.
What is the InChIKey of butan-1-ol;(E)-2-cyano-3-[6-(dimethylamino)naphthalen-2-yl]-N-methylprop-2-enamide;2-methylpropane?
The InChIKey is VNGMOEFITAKCHO-CBNWXSEKSA-N. The full InChI is InChI=1S/C17H17N3O.C4H10O.C4H10/c1-19-17(21)15(11-18)9-12-4-5-14-10-16(20(2)3)7-6-13(14)8-12;1-2-3-4-5;1-4(2)3/h4-10H,1-3H3,(H,19,21);5H,2-4H2,1H3;4H,1-3H3/b15-9+;;.
What are the key properties of butan-1-ol;(E)-2-cyano-3-[6-(dimethylamino)naphthalen-2-yl]-N-methylprop-2-enamide;2-methylpropane?
butan-1-ol;(E)-2-cyano-3-[6-(dimethylamino)naphthalen-2-yl]-N-methylprop-2-enamide;2-methylpropane has a molecular weight of 411.59 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-ol;(E)-2-cyano-3-[6-(dimethylamino)naphthalen-2-yl]-N-methylprop-2-enamide;2-methylpropane is sourced from PubChem (CID 156709191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).