(E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide

C18H24N4O3 — CID 118401032

IUPAC(E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
SMILESCN1CCN(c2ccc(/C=C(\C#N)C(=O)NCC(O)CO)cc2)CC1
InChIInChI=1S/C18H24N4O3/c1-21-6-8-22(9-7-21)16-4-2-14(3-5-16)10-15(11-19)18(25)20-12-17(24)13-23/h2-5,10,17,23-24H,6-9,12-13H2,1H3,(H,20,25)/b15-10+
InChIKeyOEWGXGJPTZKRLQ-XNTDXEJSSA-N
MW344.42 g/mol
LogP-0.19
Rot. Bonds6

About (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide

(E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide (PubChem CID 118401032) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
PubChem CID118401032
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name(E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
SMILESCN1CCN(c2ccc(/C=C(\C#N)C(=O)NCC(O)CO)cc2)CC1
InChIInChI=1S/C18H24N4O3/c1-21-6-8-22(9-7-21)16-4-2-14(3-5-16)10-15(11-19)18(25)20-12-17(24)13-23/h2-5,10,17,23-24H,6-9,12-13H2,1H3,(H,20,25)/b15-10+
InChIKeyOEWGXGJPTZKRLQ-XNTDXEJSSA-N
XLogP-0.19
TPSA99.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-3-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(5-hydroxypentoxy)hexyl]prop-2-enamide
CID 166868697
(E)-2-cyano-N-cyclopropyl-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 57392432
(E)-2-cyano-N-(4-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 166404392
(E)-2-cyano-N-[[(2R,3S,4R)-3,4-dihydroxyoxan-2-yl]methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 146519762
(E)-2-cyano-N-(2-hydroxybutyl)-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide
CID 122682464
(E)-2-cyano-N-methyl-3-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 7824488
(E)-2-cyano-3-(4-morpholin-4-ylphenyl)-N-propan-2-ylprop-2-enamide
CID 7939296
N-butyl-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 4806212
2-cyano-N-(2,3-dihydroxypropyl)-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]prop-2-enamide
CID 123343494
(Z)-2-cyano-N-methyl-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 26477461
(E)-2-cyano-N-(3-methoxypropyl)-3-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 7939516
(E)-2-cyano-N-(2,3-dihydroxypropyl)-3-(4-morpholin-4-ylphenyl)but-2-enamide
CID 118400939

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide (CID 118401032) is (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide is CN1CCN(c2ccc(/C=C(\C#N)C(=O)NCC(O)CO)cc2)CC1.
What is the InChIKey of (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
The InChIKey is OEWGXGJPTZKRLQ-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-21-6-8-22(9-7-21)16-4-2-14(3-5-16)10-15(11-19)18(25)20-12-17(24)13-23/h2-5,10,17,23-24H,6-9,12-13H2,1H3,(H,20,25)/b15-10+.
What are the key properties of (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
(E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide has a molecular weight of 344.42 g/mol, XLogP of -0.19, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 118401032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).