(E)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enamide;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane

C24H37N3O2 — CID 144927693

IUPAC(E)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enamide;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane
SMILESCC(C)CCOC(C)(C)C.N#C/C(=C\c1ccc(N2CCCCC2)cc1)C(N)=O
InChIInChI=1S/C15H17N3O.C9H20O/c16-11-13(15(17)19)10-12-4-6-14(7-5-12)18-8-2-1-3-9-18;1-8(2)6-7-10-9(3,4)5/h4-7,10H,1-3,8-9H2,(H2,17,19);8H,6-7H2,1-5H3/b13-10+;
InChIKeyQGEWGDNXHBHDJC-RSGUCCNWSA-N
MW399.58 g/mol
LogP4.92
Rot. Bonds6

About (E)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enamide;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane

(E)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enamide;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane (PubChem CID 144927693) has the molecular formula C24H37N3O2 and a molecular weight of 399.58 g/mol. Its IUPAC name is (E)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enamide;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane.

Molecular Properties

Compound Name(E)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enamide;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane
PubChem CID144927693
Molecular FormulaC24H37N3O2
Molecular Weight399.58 g/mol
Exact Mass399.29
IUPAC Name(E)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enamide;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane
SMILESCC(C)CCOC(C)(C)C.N#C/C(=C\c1ccc(N2CCCCC2)cc1)C(N)=O
InChIInChI=1S/C15H17N3O.C9H20O/c16-11-13(15(17)19)10-12-4-6-14(7-5-12)18-8-2-1-3-9-18;1-8(2)6-7-10-9(3,4)5/h4-7,10H,1-3,8-9H2,(H2,17,19);8H,6-7H2,1-5H3/b13-10+;
InChIKeyQGEWGDNXHBHDJC-RSGUCCNWSA-N
XLogP4.92
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(2Z)-2-[[4-(azepan-1-yl)phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 56777682
2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 4816639
(E)-2-cyano-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid
CID 71667419
(Z)-2-cyano-N-methyl-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 26477461
(E)-2-aminosulfanyl-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enenitrile;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane
CID 144928283
4,4-dimethyl-2-[[4-(3-methylbutoxy)phenyl]methylidene]-3-oxopentanenitrile
CID 3618814
2-benzoyl-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile
CID 3977368
(E)-2-cyano-3-(4-morpholin-4-ylphenyl)-N-propan-2-ylprop-2-enamide
CID 7939296
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
2-cyano-N-[(1S)-1-phenylbutyl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 91595409
(E)-2-cyano-N-(2-ethoxyphenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 7912048

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enamide;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane?
The IUPAC name of (E)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enamide;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane (CID 144927693) is (E)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enamide;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane.
What is the SMILES notation for (E)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enamide;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane?
The canonical SMILES for (E)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enamide;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane is CC(C)CCOC(C)(C)C.N#C/C(=C\c1ccc(N2CCCCC2)cc1)C(N)=O.
What is the InChIKey of (E)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enamide;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane?
The InChIKey is QGEWGDNXHBHDJC-RSGUCCNWSA-N. The full InChI is InChI=1S/C15H17N3O.C9H20O/c16-11-13(15(17)19)10-12-4-6-14(7-5-12)18-8-2-1-3-9-18;1-8(2)6-7-10-9(3,4)5/h4-7,10H,1-3,8-9H2,(H2,17,19);8H,6-7H2,1-5H3/b13-10+;.
What are the key properties of (E)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enamide;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane?
(E)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enamide;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane has a molecular weight of 399.58 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enamide;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane is sourced from PubChem (CID 144927693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).