N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-ethylhexanamide

C24H35BrN2O — CID 3442286

IUPACN-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-ethylhexanamide
SMILESCCCCC(CC)C(=O)N(CCCC)Cc1cccn1Cc1ccc(Br)cc1
InChIInChI=1S/C24H35BrN2O/c1-4-7-10-21(6-3)24(28)27(16-8-5-2)19-23-11-9-17-26(23)18-20-12-14-22(25)15-13-20/h9,11-15,17,21H,4-8,10,16,18-19H2,1-3H3
InChIKeyOJNCTIKTTTWFES-UHFFFAOYSA-N
MW447.46 g/mol
LogP6.64
Rot. Bonds12

About N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-ethylhexanamide

N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-ethylhexanamide (PubChem CID 3442286) has the molecular formula C24H35BrN2O and a molecular weight of 447.46 g/mol. Its IUPAC name is N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-ethylhexanamide.

Molecular Properties

Compound NameN-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-ethylhexanamide
PubChem CID3442286
Molecular FormulaC24H35BrN2O
Molecular Weight447.46 g/mol
Exact Mass446.19
IUPAC NameN-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-ethylhexanamide
SMILESCCCCC(CC)C(=O)N(CCCC)Cc1cccn1Cc1ccc(Br)cc1
InChIInChI=1S/C24H35BrN2O/c1-4-7-10-21(6-3)24(28)27(16-8-5-2)19-23-11-9-17-26(23)18-20-12-14-22(25)15-13-20/h9,11-15,17,21H,4-8,10,16,18-19H2,1-3H3
InChIKeyOJNCTIKTTTWFES-UHFFFAOYSA-N
XLogP6.64
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.46
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-ethylhexanamide?
The IUPAC name of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-ethylhexanamide (CID 3442286) is N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-ethylhexanamide.
What is the SMILES notation for N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-ethylhexanamide?
The canonical SMILES for N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-ethylhexanamide is CCCCC(CC)C(=O)N(CCCC)Cc1cccn1Cc1ccc(Br)cc1.
What is the InChIKey of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-ethylhexanamide?
The InChIKey is OJNCTIKTTTWFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35BrN2O/c1-4-7-10-21(6-3)24(28)27(16-8-5-2)19-23-11-9-17-26(23)18-20-12-14-22(25)15-13-20/h9,11-15,17,21H,4-8,10,16,18-19H2,1-3H3.
What are the key properties of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-ethylhexanamide?
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-ethylhexanamide has a molecular weight of 447.46 g/mol, XLogP of 6.64, 12 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]-N-butyl-2-ethylhexanamide is sourced from PubChem (CID 3442286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).