(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

C25H38N6O4 — CID 143700633

IUPAC(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
SMILESCC(N)CC(C=O)/N=C1\CNC(/C=C/C(=O)NOC2CCCCO2)=CN1.CNCc1ccccc1
InChIInChI=1S/C17H27N5O4.C8H11N/c1-12(18)8-14(11-23)21-15-10-19-13(9-20-15)5-6-16(24)22-26-17-4-2-3-7-25-17;1-9-7-8-5-3-2-4-6-8/h5-6,9,11-12,14,17,19H,2-4,7-8,10,18H2,1H3,(H,20,21)(H,22,24);2-6,9H,7H2,1H3/b6-5+;
InChIKeyUDPKVIGDKSDSMY-IPZCTEOASA-N
MW486.62 g/mol
LogP1.26
Rot. Bonds10

About (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

(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 (PubChem CID 143700633) has the molecular formula C25H38N6O4 and a molecular weight of 486.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143700633
Molecular FormulaC25H38N6O4
Molecular Weight486.62 g/mol
Exact Mass486.30
IUPAC Name(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
SMILESCC(N)CC(C=O)/N=C1\CNC(/C=C/C(=O)NOC2CCCCO2)=CN1.CNCc1ccccc1
InChIInChI=1S/C17H27N5O4.C8H11N/c1-12(18)8-14(11-23)21-15-10-19-13(9-20-15)5-6-16(24)22-26-17-4-2-3-7-25-17;1-9-7-8-5-3-2-4-6-8/h5-6,9,11-12,14,17,19H,2-4,7-8,10,18H2,1H3,(H,20,21)(H,22,24);2-6,9H,7H2,1H3/b6-5+;
InChIKeyUDPKVIGDKSDSMY-IPZCTEOASA-N
XLogP1.26
TPSA139.10 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 51.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-[2-[1-(benzylamino)propan-2-ylamino]-1,2,3,4-tetrahydropyrazin-5-yl]-N-(oxan-2-yloxy)prop-2-enamide
CID 143700691
(E)-N-cyclohexyloxy-3-[3-[1-(2-phenylethylamino)propan-2-ylimino]-2,4-dihydro-1H-pyrazin-6-yl]prop-2-enamide
CID 143700670
(2R)-N-benzyl-4-methyl-2-[[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]pentanamide
CID 91027721
N-methoxy-N-methyl-2-[[4-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-phenyl-1H-imidazole-5-carboxamide
CID 58740809
(E)-3-[4-[[2-(4-cyclopentylphenyl)ethylamino]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 176902731
(E)-3-[4-[(5-acetyl-4-phenyl-1H-imidazol-2-yl)methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 58740807
(E)-3-(4-cyanophenyl)-N-(oxan-2-yloxy)prop-2-enamide
CID 170189433
(2S,3R)-3-(hydrazinecarbonyl)-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide
CID 154163621
(2S,3R)-3-[[[(2R)-2-aminopropanoyl]amino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-[(E)-3-phenylprop-2-enyl]hexanamide
CID 139917369
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-[(E)-3-[4-(chloromethyl)phenyl]-3-oxoprop-1-enyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 86641368

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(N)CC(C=O)/N=C1\CNC(/C=C/C(=O)NOC2CCCCO2)=CN1.CNCc1ccccc1.
What is the InChIKey of (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?
The InChIKey is UDPKVIGDKSDSMY-IPZCTEOASA-N. The full InChI is InChI=1S/C17H27N5O4.C8H11N/c1-12(18)8-14(11-23)21-15-10-19-13(9-20-15)5-6-16(24)22-26-17-4-2-3-7-25-17;1-9-7-8-5-3-2-4-6-8/h5-6,9,11-12,14,17,19H,2-4,7-8,10,18H2,1H3,(H,20,21)(H,22,24);2-6,9H,7H2,1H3/b6-5+;.
What are the key properties of (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?
(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 has a molecular weight of 486.62 g/mol, XLogP of 1.26, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143700633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).