(E)-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-3-pyrazin-2-ylprop-2-enamide

C22H21N5O2 — CID 167908329

IUPAC(E)-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-3-pyrazin-2-ylprop-2-enamide
SMILESCc1cccc(NC(=O)Nc2cccc(CNC(=O)/C=C/c3cnccn3)c2)c1
InChIInChI=1S/C22H21N5O2/c1-16-4-2-6-18(12-16)26-22(29)27-19-7-3-5-17(13-19)14-25-21(28)9-8-20-15-23-10-11-24-20/h2-13,15H,14H2,1H3,(H,25,28)(H2,26,27,29)/b9-8+
InChIKeyCESCBDHNCHKKKG-CMDGGOBGSA-N
MW387.44 g/mol
LogP3.76
Rot. Bonds6

About (E)-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-3-pyrazin-2-ylprop-2-enamide

(E)-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-3-pyrazin-2-ylprop-2-enamide (PubChem CID 167908329) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is (E)-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-3-pyrazin-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-3-pyrazin-2-ylprop-2-enamide
PubChem CID167908329
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name(E)-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-3-pyrazin-2-ylprop-2-enamide
SMILESCc1cccc(NC(=O)Nc2cccc(CNC(=O)/C=C/c3cnccn3)c2)c1
InChIInChI=1S/C22H21N5O2/c1-16-4-2-6-18(12-16)26-22(29)27-19-7-3-5-17(13-19)14-25-21(28)9-8-20-15-23-10-11-24-20/h2-13,15H,14H2,1H3,(H,25,28)(H2,26,27,29)/b9-8+
InChIKeyCESCBDHNCHKKKG-CMDGGOBGSA-N
XLogP3.76
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 75895788
N-[3-(piperidin-1-ylmethyl)phenyl]-3-pyrazin-2-ylprop-2-enamide
CID 71889315
N-[3-[[[(E)-3-phenylprop-2-enoyl]amino]methyl]phenyl]pyridine-3-carboxamide
CID 108926500
(E)-N-[(1-phenylpyrazol-4-yl)methyl]-3-pyrazin-2-ylprop-2-enamide
CID 75363591
(2S)-2-amino-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]butanamide
CID 119287307
7-amino-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]heptanamide;hydrochloride
CID 119719678
N-[(3-acetamidophenyl)methyl]-3-(5-bromofuran-2-yl)prop-2-enamide
CID 47093706
1-[(3-fluorophenyl)methyl]-3-(3-methylphenyl)urea
CID 47172104
1-(3-aminophenyl)-3-[(3-methylphenyl)methyl]urea
CID 54944882
(E)-N-[(3-chlorophenyl)methyl]-3-pyridin-2-ylprop-2-enamide
CID 47299986
N'-[(3-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)oxamide
CID 108984681
(E)-3-(4-methylphenyl)-N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]prop-2-enamide
CID 108934709

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-3-pyrazin-2-ylprop-2-enamide?
The IUPAC name of (E)-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-3-pyrazin-2-ylprop-2-enamide (CID 167908329) is (E)-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-3-pyrazin-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-3-pyrazin-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-3-pyrazin-2-ylprop-2-enamide is Cc1cccc(NC(=O)Nc2cccc(CNC(=O)/C=C/c3cnccn3)c2)c1.
What is the InChIKey of (E)-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-3-pyrazin-2-ylprop-2-enamide?
The InChIKey is CESCBDHNCHKKKG-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-16-4-2-6-18(12-16)26-22(29)27-19-7-3-5-17(13-19)14-25-21(28)9-8-20-15-23-10-11-24-20/h2-13,15H,14H2,1H3,(H,25,28)(H2,26,27,29)/b9-8+.
What are the key properties of (E)-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-3-pyrazin-2-ylprop-2-enamide?
(E)-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-3-pyrazin-2-ylprop-2-enamide has a molecular weight of 387.44 g/mol, XLogP of 3.76, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-3-pyrazin-2-ylprop-2-enamide is sourced from PubChem (CID 167908329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).