N-[5-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrol-3-yl]-2-methylphenyl]prop-2-enamide

C23H25N3O — CID 175107529

IUPACN-[5-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrol-3-yl]-2-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2cc[nH]c2-c2cccc(CN(C)C)c2)ccc1C
InChIInChI=1S/C23H25N3O/c1-5-22(27)25-21-14-18(10-9-16(21)2)20-11-12-24-23(20)19-8-6-7-17(13-19)15-26(3)4/h5-14,24H,1,15H2,2-4H3,(H,25,27)
InChIKeyUFGVWWNDHAFNJQ-UHFFFAOYSA-N
MW359.47 g/mol
LogP4.84
Rot. Bonds6

About N-[5-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrol-3-yl]-2-methylphenyl]prop-2-enamide

N-[5-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrol-3-yl]-2-methylphenyl]prop-2-enamide (PubChem CID 175107529) has the molecular formula C23H25N3O and a molecular weight of 359.47 g/mol. Its IUPAC name is N-[5-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrol-3-yl]-2-methylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrol-3-yl]-2-methylphenyl]prop-2-enamide
PubChem CID175107529
Molecular FormulaC23H25N3O
Molecular Weight359.47 g/mol
Exact Mass359.20
IUPAC NameN-[5-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrol-3-yl]-2-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2cc[nH]c2-c2cccc(CN(C)C)c2)ccc1C
InChIInChI=1S/C23H25N3O/c1-5-22(27)25-21-14-18(10-9-16(21)2)20-11-12-24-23(20)19-8-6-7-17(13-19)15-26(3)4/h5-14,24H,1,15H2,2-4H3,(H,25,27)
InChIKeyUFGVWWNDHAFNJQ-UHFFFAOYSA-N
XLogP4.84
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrol-3-yl]-2-methylphenyl]prop-2-enamide?
The IUPAC name of N-[5-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrol-3-yl]-2-methylphenyl]prop-2-enamide (CID 175107529) is N-[5-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrol-3-yl]-2-methylphenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrol-3-yl]-2-methylphenyl]prop-2-enamide?
The canonical SMILES for N-[5-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrol-3-yl]-2-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2cc[nH]c2-c2cccc(CN(C)C)c2)ccc1C.
What is the InChIKey of N-[5-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrol-3-yl]-2-methylphenyl]prop-2-enamide?
The InChIKey is UFGVWWNDHAFNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O/c1-5-22(27)25-21-14-18(10-9-16(21)2)20-11-12-24-23(20)19-8-6-7-17(13-19)15-26(3)4/h5-14,24H,1,15H2,2-4H3,(H,25,27).
What are the key properties of N-[5-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrol-3-yl]-2-methylphenyl]prop-2-enamide?
N-[5-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrol-3-yl]-2-methylphenyl]prop-2-enamide has a molecular weight of 359.47 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrol-3-yl]-2-methylphenyl]prop-2-enamide is sourced from PubChem (CID 175107529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).