N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-prop-2-enylbutanamide

C25H27BrN2O — CID 3665475

IUPACN-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-prop-2-enylbutanamide
SMILESC=CCN(Cc1cccn1Cc1ccc(Br)cc1)C(=O)C(CC)c1ccccc1
InChIInChI=1S/C25H27BrN2O/c1-3-16-28(25(29)24(4-2)21-9-6-5-7-10-21)19-23-11-8-17-27(23)18-20-12-14-22(26)15-13-20/h3,5-15,17,24H,1,4,16,18-19H2,2H3
InChIKeyPADMXOFKAFKMIN-UHFFFAOYSA-N
MW451.41 g/mol
LogP6.01
Rot. Bonds9

About N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-prop-2-enylbutanamide

N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-prop-2-enylbutanamide (PubChem CID 3665475) has the molecular formula C25H27BrN2O and a molecular weight of 451.41 g/mol. Its IUPAC name is N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-prop-2-enylbutanamide.

Molecular Properties

Compound NameN-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-prop-2-enylbutanamide
PubChem CID3665475
Molecular FormulaC25H27BrN2O
Molecular Weight451.41 g/mol
Exact Mass450.13
IUPAC NameN-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-prop-2-enylbutanamide
SMILESC=CCN(Cc1cccn1Cc1ccc(Br)cc1)C(=O)C(CC)c1ccccc1
InChIInChI=1S/C25H27BrN2O/c1-3-16-28(25(29)24(4-2)21-9-6-5-7-10-21)19-23-11-8-17-27(23)18-20-12-14-22(26)15-13-20/h3,5-15,17,24H,1,4,16,18-19H2,2H3
InChIKeyPADMXOFKAFKMIN-UHFFFAOYSA-N
XLogP6.01
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.41
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-prop-2-enylbutanamide?
The IUPAC name of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-prop-2-enylbutanamide (CID 3665475) is N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-prop-2-enylbutanamide.
What is the SMILES notation for N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-prop-2-enylbutanamide?
The canonical SMILES for N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-prop-2-enylbutanamide is C=CCN(Cc1cccn1Cc1ccc(Br)cc1)C(=O)C(CC)c1ccccc1.
What is the InChIKey of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-prop-2-enylbutanamide?
The InChIKey is PADMXOFKAFKMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN2O/c1-3-16-28(25(29)24(4-2)21-9-6-5-7-10-21)19-23-11-8-17-27(23)18-20-12-14-22(26)15-13-20/h3,5-15,17,24H,1,4,16,18-19H2,2H3.
What are the key properties of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-prop-2-enylbutanamide?
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-prop-2-enylbutanamide has a molecular weight of 451.41 g/mol, XLogP of 6.01, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-prop-2-enylbutanamide is sourced from PubChem (CID 3665475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).