2-[(Z)-1-amino-2-[2-amino-4-methyl-5-(3-methyloxan-4-yl)-1H-pyrrol-3-yl]ethenyl]phenol;prop-2-enamide

C22H30N4O3 — CID 177022755

IUPAC2-[(Z)-1-amino-2-[2-amino-4-methyl-5-(3-methyloxan-4-yl)-1H-pyrrol-3-yl]ethenyl]phenol;prop-2-enamide
SMILESC=CC(N)=O.Cc1c(C2CCOCC2C)[nH]c(N)c1/C=C(\N)c1ccccc1O
InChIInChI=1S/C19H25N3O2.C3H5NO/c1-11-10-24-8-7-13(11)18-12(2)15(19(21)22-18)9-16(20)14-5-3-4-6-17(14)23;1-2-3(4)5/h3-6,9,11,13,22-23H,7-8,10,20-21H2,1-2H3;2H,1H2,(H2,4,5)/b16-9-;
InChIKeyUPUPXROIJLLDQS-LFMIJCLESA-N
MW398.51 g/mol
LogP2.87
Rot. Bonds4

About 2-[(Z)-1-amino-2-[2-amino-4-methyl-5-(3-methyloxan-4-yl)-1H-pyrrol-3-yl]ethenyl]phenol;prop-2-enamide

2-[(Z)-1-amino-2-[2-amino-4-methyl-5-(3-methyloxan-4-yl)-1H-pyrrol-3-yl]ethenyl]phenol;prop-2-enamide (PubChem CID 177022755) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-[(Z)-1-amino-2-[2-amino-4-methyl-5-(3-methyloxan-4-yl)-1H-pyrrol-3-yl]ethenyl]phenol;prop-2-enamide.

Molecular Properties

Compound Name2-[(Z)-1-amino-2-[2-amino-4-methyl-5-(3-methyloxan-4-yl)-1H-pyrrol-3-yl]ethenyl]phenol;prop-2-enamide
PubChem CID177022755
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name2-[(Z)-1-amino-2-[2-amino-4-methyl-5-(3-methyloxan-4-yl)-1H-pyrrol-3-yl]ethenyl]phenol;prop-2-enamide
SMILESC=CC(N)=O.Cc1c(C2CCOCC2C)[nH]c(N)c1/C=C(\N)c1ccccc1O
InChIInChI=1S/C19H25N3O2.C3H5NO/c1-11-10-24-8-7-13(11)18-12(2)15(19(21)22-18)9-16(20)14-5-3-4-6-17(14)23;1-2-3(4)5/h3-6,9,11,13,22-23H,7-8,10,20-21H2,1-2H3;2H,1H2,(H2,4,5)/b16-9-;
InChIKeyUPUPXROIJLLDQS-LFMIJCLESA-N
XLogP2.87
TPSA140.38 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[7-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-methyl-1H-pyrrol-2-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-4-(dimethylamino)but-2-en-1-one
CID 177023356
(E)-N-[5-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-methyl-1H-pyrrol-2-yl]oxepan-3-yl]-N-methyl-4-morpholin-4-ylbut-2-enamide
CID 177022915
1-[4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-methyl-1H-pyrrol-2-yl]-2-(hydroxymethyl)-6-methylpiperidin-1-yl]prop-2-en-1-one;methanol
CID 177024002
2-[(Z)-1-amino-2-[2-amino-4-methyl-5-(1-methylpyrrolidin-3-yl)-1H-pyrrol-3-yl]ethenyl]phenol;ethane;prop-2-enal
CID 177023703
2-[(Z)-1-amino-2-(2-amino-4-methyl-1H-pyrrol-3-yl)ethenyl]phenol;but-3-en-2-one;ethane;methylcyclobutane;N-methylmethanamine;oxane
CID 177024033
1-[3-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-bromo-1H-pyrrol-2-yl]pyrrolidin-1-yl]prop-2-en-1-one;methanol
CID 177023263
1-[3-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-chloro-1H-pyrrol-2-yl]pyrrolidin-1-yl]prop-2-en-1-one;methanol
CID 177022895
2-[(Z)-1-amino-2-(2-amino-4-bromo-5-methyl-1H-pyrrol-3-yl)ethenyl]phenol;1-(azetidin-1-yl)prop-2-en-1-one
CID 177023819
2-[(Z)-1-amino-2-[2-amino-4-[(2R)-1-morpholin-4-ylpropan-2-yl]-5-(oxan-4-yl)-1H-pyrrol-3-yl]ethenyl]phenol
CID 177022750
2-[(Z)-1-amino-2-(2-amino-4-methyl-1H-pyrrol-3-yl)ethenyl]phenol;(E)-4-(dimethylamino)-N-methyl-N-[(3S)-oxepan-3-yl]but-2-enamide
CID 177023176
N-[4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-methyl-1H-pyrrol-2-yl]-1-hydroxyhexan-2-yl]-N-methylprop-2-enamide
CID 177024138
N-[[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-bromo-1H-pyrrol-2-yl]methyl]prop-2-enamide
CID 177023261

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-amino-2-[2-amino-4-methyl-5-(3-methyloxan-4-yl)-1H-pyrrol-3-yl]ethenyl]phenol;prop-2-enamide?
The IUPAC name of 2-[(Z)-1-amino-2-[2-amino-4-methyl-5-(3-methyloxan-4-yl)-1H-pyrrol-3-yl]ethenyl]phenol;prop-2-enamide (CID 177022755) is 2-[(Z)-1-amino-2-[2-amino-4-methyl-5-(3-methyloxan-4-yl)-1H-pyrrol-3-yl]ethenyl]phenol;prop-2-enamide.
What is the SMILES notation for 2-[(Z)-1-amino-2-[2-amino-4-methyl-5-(3-methyloxan-4-yl)-1H-pyrrol-3-yl]ethenyl]phenol;prop-2-enamide?
The canonical SMILES for 2-[(Z)-1-amino-2-[2-amino-4-methyl-5-(3-methyloxan-4-yl)-1H-pyrrol-3-yl]ethenyl]phenol;prop-2-enamide is C=CC(N)=O.Cc1c(C2CCOCC2C)[nH]c(N)c1/C=C(\N)c1ccccc1O.
What is the InChIKey of 2-[(Z)-1-amino-2-[2-amino-4-methyl-5-(3-methyloxan-4-yl)-1H-pyrrol-3-yl]ethenyl]phenol;prop-2-enamide?
The InChIKey is UPUPXROIJLLDQS-LFMIJCLESA-N. The full InChI is InChI=1S/C19H25N3O2.C3H5NO/c1-11-10-24-8-7-13(11)18-12(2)15(19(21)22-18)9-16(20)14-5-3-4-6-17(14)23;1-2-3(4)5/h3-6,9,11,13,22-23H,7-8,10,20-21H2,1-2H3;2H,1H2,(H2,4,5)/b16-9-;.
What are the key properties of 2-[(Z)-1-amino-2-[2-amino-4-methyl-5-(3-methyloxan-4-yl)-1H-pyrrol-3-yl]ethenyl]phenol;prop-2-enamide?
2-[(Z)-1-amino-2-[2-amino-4-methyl-5-(3-methyloxan-4-yl)-1H-pyrrol-3-yl]ethenyl]phenol;prop-2-enamide has a molecular weight of 398.51 g/mol, XLogP of 2.87, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-amino-2-[2-amino-4-methyl-5-(3-methyloxan-4-yl)-1H-pyrrol-3-yl]ethenyl]phenol;prop-2-enamide is sourced from PubChem (CID 177022755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).