(E)-3-[2-[1-(benzylamino)propan-2-ylamino]-1,2,3,4-tetrahydropyrazin-5-yl]-N-(oxan-2-yloxy)prop-2-enamide

C22H33N5O3 — CID 143700691

IUPAC(E)-3-[2-[1-(benzylamino)propan-2-ylamino]-1,2,3,4-tetrahydropyrazin-5-yl]-N-(oxan-2-yloxy)prop-2-enamide
SMILESCC(CNCc1ccccc1)NC1CNC(/C=C/C(=O)NOC2CCCCO2)=CN1
InChIInChI=1S/C22H33N5O3/c1-17(13-23-14-18-7-3-2-4-8-18)26-20-16-24-19(15-25-20)10-11-21(28)27-30-22-9-5-6-12-29-22/h2-4,7-8,10-11,15,17,20,22-26H,5-6,9,12-14,16H2,1H3,(H,27,28)/b11-10+
InChIKeyHXGFSDKNJWACDO-ZHACJKMWSA-N
MW415.54 g/mol
LogP1.25
Rot. Bonds10

About (E)-3-[2-[1-(benzylamino)propan-2-ylamino]-1,2,3,4-tetrahydropyrazin-5-yl]-N-(oxan-2-yloxy)prop-2-enamide

(E)-3-[2-[1-(benzylamino)propan-2-ylamino]-1,2,3,4-tetrahydropyrazin-5-yl]-N-(oxan-2-yloxy)prop-2-enamide (PubChem CID 143700691) has the molecular formula C22H33N5O3 and a molecular weight of 415.54 g/mol. Its IUPAC name is (E)-3-[2-[1-(benzylamino)propan-2-ylamino]-1,2,3,4-tetrahydropyrazin-5-yl]-N-(oxan-2-yloxy)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-[1-(benzylamino)propan-2-ylamino]-1,2,3,4-tetrahydropyrazin-5-yl]-N-(oxan-2-yloxy)prop-2-enamide
PubChem CID143700691
Molecular FormulaC22H33N5O3
Molecular Weight415.54 g/mol
Exact Mass415.26
IUPAC Name(E)-3-[2-[1-(benzylamino)propan-2-ylamino]-1,2,3,4-tetrahydropyrazin-5-yl]-N-(oxan-2-yloxy)prop-2-enamide
SMILESCC(CNCc1ccccc1)NC1CNC(/C=C/C(=O)NOC2CCCCO2)=CN1
InChIInChI=1S/C22H33N5O3/c1-17(13-23-14-18-7-3-2-4-8-18)26-20-16-24-19(15-25-20)10-11-21(28)27-30-22-9-5-6-12-29-22/h2-4,7-8,10-11,15,17,20,22-26H,5-6,9,12-14,16H2,1H3,(H,27,28)/b11-10+
InChIKeyHXGFSDKNJWACDO-ZHACJKMWSA-N
XLogP1.25
TPSA95.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 51.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-(4-amino-1-oxopentan-2-yl)imino-2,4-dihydro-1H-pyrazin-6-yl]-N-(oxan-2-yloxy)prop-2-enamide;N-methyl-1-phenylmethanamine
CID 143700633
(2R)-N-benzyl-4-methyl-2-[[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]pentanamide
CID 91027721
5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]thiophene-2-carboxylic acid
CID 74828602
5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]thiophene-2-carboxylic acid
CID 42626198
(E)-3-[4-[[2-(4-cyclopentylphenyl)ethylamino]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 176902731
(E)-N-cyclohexyloxy-3-[3-[1-(2-phenylethylamino)propan-2-ylimino]-2,4-dihydro-1H-pyrazin-6-yl]prop-2-enamide
CID 143700670
(E)-3-[2-methyl-4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 176902737
(2R)-3-methyl-2-[[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]-N-(2-phenylethyl)butanamide
CID 59242384
benzyl N-[3-hydroxy-1-(oxan-2-yloxyamino)-1-oxobutan-2-yl]carbamate
CID 138107737
(2S,3R)-3-(hydrazinecarbonyl)-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide
CID 154163621
bis(oxan-2-yl) 2-benzylpropanedioate
CID 14723470
(E)-3-[4-[(5-acetyl-4-phenyl-1H-imidazol-2-yl)methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 58740807

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[1-(benzylamino)propan-2-ylamino]-1,2,3,4-tetrahydropyrazin-5-yl]-N-(oxan-2-yloxy)prop-2-enamide?
The IUPAC name of (E)-3-[2-[1-(benzylamino)propan-2-ylamino]-1,2,3,4-tetrahydropyrazin-5-yl]-N-(oxan-2-yloxy)prop-2-enamide (CID 143700691) is (E)-3-[2-[1-(benzylamino)propan-2-ylamino]-1,2,3,4-tetrahydropyrazin-5-yl]-N-(oxan-2-yloxy)prop-2-enamide.
What is the SMILES notation for (E)-3-[2-[1-(benzylamino)propan-2-ylamino]-1,2,3,4-tetrahydropyrazin-5-yl]-N-(oxan-2-yloxy)prop-2-enamide?
The canonical SMILES for (E)-3-[2-[1-(benzylamino)propan-2-ylamino]-1,2,3,4-tetrahydropyrazin-5-yl]-N-(oxan-2-yloxy)prop-2-enamide is CC(CNCc1ccccc1)NC1CNC(/C=C/C(=O)NOC2CCCCO2)=CN1.
What is the InChIKey of (E)-3-[2-[1-(benzylamino)propan-2-ylamino]-1,2,3,4-tetrahydropyrazin-5-yl]-N-(oxan-2-yloxy)prop-2-enamide?
The InChIKey is HXGFSDKNJWACDO-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H33N5O3/c1-17(13-23-14-18-7-3-2-4-8-18)26-20-16-24-19(15-25-20)10-11-21(28)27-30-22-9-5-6-12-29-22/h2-4,7-8,10-11,15,17,20,22-26H,5-6,9,12-14,16H2,1H3,(H,27,28)/b11-10+.
What are the key properties of (E)-3-[2-[1-(benzylamino)propan-2-ylamino]-1,2,3,4-tetrahydropyrazin-5-yl]-N-(oxan-2-yloxy)prop-2-enamide?
(E)-3-[2-[1-(benzylamino)propan-2-ylamino]-1,2,3,4-tetrahydropyrazin-5-yl]-N-(oxan-2-yloxy)prop-2-enamide has a molecular weight of 415.54 g/mol, XLogP of 1.25, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[1-(benzylamino)propan-2-ylamino]-1,2,3,4-tetrahydropyrazin-5-yl]-N-(oxan-2-yloxy)prop-2-enamide is sourced from PubChem (CID 143700691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).