2-[(Z)-1-amino-2-(2-amino-4-methyl-1H-pyrrol-3-yl)ethenyl]phenol;N-[(2R)-1-hydroxyhexan-2-yl]-N-methylprop-2-enamide

C23H34N4O3 — CID 177023350

IUPAC2-[(Z)-1-amino-2-(2-amino-4-methyl-1H-pyrrol-3-yl)ethenyl]phenol;N-[(2R)-1-hydroxyhexan-2-yl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)[C@@H](CO)CCCC.Cc1c[nH]c(N)c1/C=C(\N)c1ccccc1O
InChIInChI=1S/C13H15N3O.C10H19NO2/c1-8-7-16-13(15)10(8)6-11(14)9-4-2-3-5-12(9)17;1-4-6-7-9(8-12)11(3)10(13)5-2/h2-7,16-17H,14-15H2,1H3;5,9,12H,2,4,6-8H2,1,3H3/b11-6-;/t;9-/m.1/s1
InChIKeyVIPYJCKYRPZHFE-NIRIFNHSSA-N
MW414.55 g/mol
LogP3.25
Rot. Bonds8

About 2-[(Z)-1-amino-2-(2-amino-4-methyl-1H-pyrrol-3-yl)ethenyl]phenol;N-[(2R)-1-hydroxyhexan-2-yl]-N-methylprop-2-enamide

2-[(Z)-1-amino-2-(2-amino-4-methyl-1H-pyrrol-3-yl)ethenyl]phenol;N-[(2R)-1-hydroxyhexan-2-yl]-N-methylprop-2-enamide (PubChem CID 177023350) has the molecular formula C23H34N4O3 and a molecular weight of 414.55 g/mol. Its IUPAC name is 2-[(Z)-1-amino-2-(2-amino-4-methyl-1H-pyrrol-3-yl)ethenyl]phenol;N-[(2R)-1-hydroxyhexan-2-yl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name2-[(Z)-1-amino-2-(2-amino-4-methyl-1H-pyrrol-3-yl)ethenyl]phenol;N-[(2R)-1-hydroxyhexan-2-yl]-N-methylprop-2-enamide
PubChem CID177023350
Molecular FormulaC23H34N4O3
Molecular Weight414.55 g/mol
Exact Mass414.26
IUPAC Name2-[(Z)-1-amino-2-(2-amino-4-methyl-1H-pyrrol-3-yl)ethenyl]phenol;N-[(2R)-1-hydroxyhexan-2-yl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)[C@@H](CO)CCCC.Cc1c[nH]c(N)c1/C=C(\N)c1ccccc1O
InChIInChI=1S/C13H15N3O.C10H19NO2/c1-8-7-16-13(15)10(8)6-11(14)9-4-2-3-5-12(9)17;1-4-6-7-9(8-12)11(3)10(13)5-2/h2-7,16-17H,14-15H2,1H3;5,9,12H,2,4,6-8H2,1,3H3/b11-6-;/t;9-/m.1/s1
InChIKeyVIPYJCKYRPZHFE-NIRIFNHSSA-N
XLogP3.25
TPSA128.60 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 53.25
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

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-[(4R)-4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-(3-hydroxypropyl)-1H-pyrrol-2-yl]-1-hydroxyhexan-2-yl]-N-methylprop-2-enamide;oxolane
CID 177023380
2-[(Z)-1-amino-2-(2-amino-4-butyl-1H-pyrrol-3-yl)ethenyl]phenol
CID 177022974
N-[4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-[1-(2-azaspiro[3.3]heptan-2-yl)propan-2-yl]-1H-pyrrol-2-yl]-1-hydroxyhexan-2-yl]-N-methylprop-2-enamide
CID 177023847
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
2-[(Z)-1-amino-2-(2-amino-4-chloro-1H-pyrrol-3-yl)ethenyl]phenol;1-pyrrolidin-1-ylprop-2-en-1-one
CID 177023195
2-[(Z)-1-amino-2-(2-amino-4-bromo-1H-pyrrol-3-yl)ethenyl]phenol;1-(3-methoxypyrrolidin-1-yl)prop-2-en-1-one
CID 177023527
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-5-[(3S)-1-hydroxypentan-3-yl]-1H-pyrrol-3-yl]ethenyl]phenol;prop-2-enamide
CID 177024025
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
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
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-1H-pyrrol-3-yl)ethenyl]phenol;N-[(2R)-1-hydroxyhexan-2-yl]-N-methylprop-2-enamide?
The IUPAC name of 2-[(Z)-1-amino-2-(2-amino-4-methyl-1H-pyrrol-3-yl)ethenyl]phenol;N-[(2R)-1-hydroxyhexan-2-yl]-N-methylprop-2-enamide (CID 177023350) is 2-[(Z)-1-amino-2-(2-amino-4-methyl-1H-pyrrol-3-yl)ethenyl]phenol;N-[(2R)-1-hydroxyhexan-2-yl]-N-methylprop-2-enamide.
What is the SMILES notation for 2-[(Z)-1-amino-2-(2-amino-4-methyl-1H-pyrrol-3-yl)ethenyl]phenol;N-[(2R)-1-hydroxyhexan-2-yl]-N-methylprop-2-enamide?
The canonical SMILES for 2-[(Z)-1-amino-2-(2-amino-4-methyl-1H-pyrrol-3-yl)ethenyl]phenol;N-[(2R)-1-hydroxyhexan-2-yl]-N-methylprop-2-enamide is C=CC(=O)N(C)[C@@H](CO)CCCC.Cc1c[nH]c(N)c1/C=C(\N)c1ccccc1O.
What is the InChIKey of 2-[(Z)-1-amino-2-(2-amino-4-methyl-1H-pyrrol-3-yl)ethenyl]phenol;N-[(2R)-1-hydroxyhexan-2-yl]-N-methylprop-2-enamide?
The InChIKey is VIPYJCKYRPZHFE-NIRIFNHSSA-N. The full InChI is InChI=1S/C13H15N3O.C10H19NO2/c1-8-7-16-13(15)10(8)6-11(14)9-4-2-3-5-12(9)17;1-4-6-7-9(8-12)11(3)10(13)5-2/h2-7,16-17H,14-15H2,1H3;5,9,12H,2,4,6-8H2,1,3H3/b11-6-;/t;9-/m.1/s1.
What are the key properties of 2-[(Z)-1-amino-2-(2-amino-4-methyl-1H-pyrrol-3-yl)ethenyl]phenol;N-[(2R)-1-hydroxyhexan-2-yl]-N-methylprop-2-enamide?
2-[(Z)-1-amino-2-(2-amino-4-methyl-1H-pyrrol-3-yl)ethenyl]phenol;N-[(2R)-1-hydroxyhexan-2-yl]-N-methylprop-2-enamide has a molecular weight of 414.55 g/mol, XLogP of 3.25, 8 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-1H-pyrrol-3-yl)ethenyl]phenol;N-[(2R)-1-hydroxyhexan-2-yl]-N-methylprop-2-enamide is sourced from PubChem (CID 177023350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).