butan-1-ol;(E)-2-cyano-N-methyl-3-(4-morpholin-4-ylphenyl)prop-2-enamide;ethane;propane

C24H41N3O3 — CID 145041551

IUPACbutan-1-ol;(E)-2-cyano-N-methyl-3-(4-morpholin-4-ylphenyl)prop-2-enamide;ethane;propane
SMILESCC.CCC.CCCCO.CNC(=O)/C(C#N)=C/c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C15H17N3O2.C4H10O.C3H8.C2H6/c1-17-15(19)13(11-16)10-12-2-4-14(5-3-12)18-6-8-20-9-7-18;1-2-3-4-5;1-3-2;1-2/h2-5,10H,6-9H2,1H3,(H,17,19);5H,2-4H2,1H3;3H2,1-2H3;1-2H3/b13-10+;;;
InChIKeyTUZYCIIYBAUEBA-SAOBJNJYSA-N
MW419.61 g/mol
LogP4.40
Rot. Bonds5

About butan-1-ol;(E)-2-cyano-N-methyl-3-(4-morpholin-4-ylphenyl)prop-2-enamide;ethane;propane

butan-1-ol;(E)-2-cyano-N-methyl-3-(4-morpholin-4-ylphenyl)prop-2-enamide;ethane;propane (PubChem CID 145041551) has the molecular formula C24H41N3O3 and a molecular weight of 419.61 g/mol. Its IUPAC name is butan-1-ol;(E)-2-cyano-N-methyl-3-(4-morpholin-4-ylphenyl)prop-2-enamide;ethane;propane.

Molecular Properties

Compound Namebutan-1-ol;(E)-2-cyano-N-methyl-3-(4-morpholin-4-ylphenyl)prop-2-enamide;ethane;propane
PubChem CID145041551
Molecular FormulaC24H41N3O3
Molecular Weight419.61 g/mol
Exact Mass419.31
IUPAC Namebutan-1-ol;(E)-2-cyano-N-methyl-3-(4-morpholin-4-ylphenyl)prop-2-enamide;ethane;propane
SMILESCC.CCC.CCCCO.CNC(=O)/C(C#N)=C/c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C15H17N3O2.C4H10O.C3H8.C2H6/c1-17-15(19)13(11-16)10-12-2-4-14(5-3-12)18-6-8-20-9-7-18;1-2-3-4-5;1-3-2;1-2/h2-5,10H,6-9H2,1H3,(H,17,19);5H,2-4H2,1H3;3H2,1-2H3;1-2H3/b13-10+;;;
InChIKeyTUZYCIIYBAUEBA-SAOBJNJYSA-N
XLogP4.40
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.61
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-N-methyl-3-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 7824488
(Z)-2-cyano-N-methyl-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 26477461
(E)-2-cyano-3-(4-morpholin-4-ylphenyl)-N-propan-2-ylprop-2-enamide
CID 7939296
(E)-2-cyano-N-(3-methoxypropyl)-3-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 7939516
ethyl (E)-2-cyano-3-(4-morpholin-4-ylphenyl)prop-2-enoate
CID 764048
N-butyl-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 4806212
(E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide
CID 144927992
(Z)-2-cyano-3-(4-cyanophenyl)-N-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 51109586
(E)-N-(4-chlorophenyl)-2-cyano-3-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 2387031
(E)-2-cyano-N-(2-hydroxybutyl)-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide
CID 122682464
(E)-2-cyano-N-(4-morpholin-4-ylphenyl)-3-phenylprop-2-enamide
CID 2238856
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 124656174

Frequently Asked Questions

What is the IUPAC name of butan-1-ol;(E)-2-cyano-N-methyl-3-(4-morpholin-4-ylphenyl)prop-2-enamide;ethane;propane?
The IUPAC name of butan-1-ol;(E)-2-cyano-N-methyl-3-(4-morpholin-4-ylphenyl)prop-2-enamide;ethane;propane (CID 145041551) is butan-1-ol;(E)-2-cyano-N-methyl-3-(4-morpholin-4-ylphenyl)prop-2-enamide;ethane;propane.
What is the SMILES notation for butan-1-ol;(E)-2-cyano-N-methyl-3-(4-morpholin-4-ylphenyl)prop-2-enamide;ethane;propane?
The canonical SMILES for butan-1-ol;(E)-2-cyano-N-methyl-3-(4-morpholin-4-ylphenyl)prop-2-enamide;ethane;propane is CC.CCC.CCCCO.CNC(=O)/C(C#N)=C/c1ccc(N2CCOCC2)cc1.
What is the InChIKey of butan-1-ol;(E)-2-cyano-N-methyl-3-(4-morpholin-4-ylphenyl)prop-2-enamide;ethane;propane?
The InChIKey is TUZYCIIYBAUEBA-SAOBJNJYSA-N. The full InChI is InChI=1S/C15H17N3O2.C4H10O.C3H8.C2H6/c1-17-15(19)13(11-16)10-12-2-4-14(5-3-12)18-6-8-20-9-7-18;1-2-3-4-5;1-3-2;1-2/h2-5,10H,6-9H2,1H3,(H,17,19);5H,2-4H2,1H3;3H2,1-2H3;1-2H3/b13-10+;;;.
What are the key properties of butan-1-ol;(E)-2-cyano-N-methyl-3-(4-morpholin-4-ylphenyl)prop-2-enamide;ethane;propane?
butan-1-ol;(E)-2-cyano-N-methyl-3-(4-morpholin-4-ylphenyl)prop-2-enamide;ethane;propane has a molecular weight of 419.61 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-ol;(E)-2-cyano-N-methyl-3-(4-morpholin-4-ylphenyl)prop-2-enamide;ethane;propane is sourced from PubChem (CID 145041551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).