N-benzyl-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-4-hexylbenzamide

C32H35BrN2O — CID 3651231

IUPACN-benzyl-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-4-hexylbenzamide
SMILESCCCCCCc1ccc(C(=O)N(Cc2ccccc2)Cc2cccn2Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C32H35BrN2O/c1-2-3-4-6-10-26-14-18-29(19-15-26)32(36)35(24-27-11-7-5-8-12-27)25-31-13-9-22-34(31)23-28-16-20-30(33)21-17-28/h5,7-9,11-22H,2-4,6,10,23-25H2,1H3
InChIKeyQEEUGRGBTOAPKE-UHFFFAOYSA-N
MW543.55 g/mol
LogP8.26
Rot. Bonds12

About N-benzyl-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-4-hexylbenzamide

N-benzyl-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-4-hexylbenzamide (PubChem CID 3651231) has the molecular formula C32H35BrN2O and a molecular weight of 543.55 g/mol. Its IUPAC name is N-benzyl-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-4-hexylbenzamide.

Molecular Properties

Compound NameN-benzyl-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-4-hexylbenzamide
PubChem CID3651231
Molecular FormulaC32H35BrN2O
Molecular Weight543.55 g/mol
Exact Mass542.19
IUPAC NameN-benzyl-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-4-hexylbenzamide
SMILESCCCCCCc1ccc(C(=O)N(Cc2ccccc2)Cc2cccn2Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C32H35BrN2O/c1-2-3-4-6-10-26-14-18-29(19-15-26)32(36)35(24-27-11-7-5-8-12-27)25-31-13-9-22-34(31)23-28-16-20-30(33)21-17-28/h5,7-9,11-22H,2-4,6,10,23-25H2,1H3
InChIKeyQEEUGRGBTOAPKE-UHFFFAOYSA-N
XLogP8.26
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.55
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(1-benzylpyrrol-2-yl)methyl]-N-[(2R)-butan-2-yl]-4-hexylbenzamide
CID 7327311
N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-pentylbenzamide
CID 4555596
N-benzyl-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-3-fluorobenzamide
CID 4242364
N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-butyl-N-pentylbenzamide
CID 42771293
4-butyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide
CID 5028064
4-butyl-N-(furan-2-ylmethyl)-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 3980417
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-4-ethyl-N-propan-2-ylbenzamide
CID 3885238
N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-4-methyl-N-pentylbenzamide
CID 4684225
N-benzyl-N-[(1-benzylpyrrol-2-yl)methyl]-4-nitrobenzamide
CID 42763101
N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3-phenylpropanamide
CID 3680724
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-methoxybenzamide
CID 5110037
1-benzyl-2-heptylpyrrole
CID 102411152

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-4-hexylbenzamide?
The IUPAC name of N-benzyl-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-4-hexylbenzamide (CID 3651231) is N-benzyl-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-4-hexylbenzamide.
What is the SMILES notation for N-benzyl-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-4-hexylbenzamide?
The canonical SMILES for N-benzyl-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-4-hexylbenzamide is CCCCCCc1ccc(C(=O)N(Cc2ccccc2)Cc2cccn2Cc2ccc(Br)cc2)cc1.
What is the InChIKey of N-benzyl-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-4-hexylbenzamide?
The InChIKey is QEEUGRGBTOAPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35BrN2O/c1-2-3-4-6-10-26-14-18-29(19-15-26)32(36)35(24-27-11-7-5-8-12-27)25-31-13-9-22-34(31)23-28-16-20-30(33)21-17-28/h5,7-9,11-22H,2-4,6,10,23-25H2,1H3.
What are the key properties of N-benzyl-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-4-hexylbenzamide?
N-benzyl-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-4-hexylbenzamide has a molecular weight of 543.55 g/mol, XLogP of 8.26, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-4-hexylbenzamide is sourced from PubChem (CID 3651231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).