N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-pentyl-4-phenylbenzamide

C36H42BrN3O2 — CID 4046282

IUPACN-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-pentyl-4-phenylbenzamide
SMILESCCCCCN(CC(=O)N(CCCC)Cc1cccn1Cc1ccc(Br)cc1)C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C36H42BrN3O2/c1-3-5-10-24-40(36(42)32-19-17-31(18-20-32)30-12-8-7-9-13-30)28-35(41)39(23-6-4-2)27-34-14-11-25-38(34)26-29-15-21-33(37)22-16-29/h7-9,11-22,25H,3-6,10,23-24,26-28H2,1-2H3
InChIKeyPFNKAFUBPNGOMK-UHFFFAOYSA-N
MW628.66 g/mol
LogP8.43
Rot. Bonds15

About N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-pentyl-4-phenylbenzamide

N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-pentyl-4-phenylbenzamide (PubChem CID 4046282) has the molecular formula C36H42BrN3O2 and a molecular weight of 628.66 g/mol. Its IUPAC name is N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-pentyl-4-phenylbenzamide.

Molecular Properties

Compound NameN-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-pentyl-4-phenylbenzamide
PubChem CID4046282
Molecular FormulaC36H42BrN3O2
Molecular Weight628.66 g/mol
Exact Mass627.25
IUPAC NameN-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-pentyl-4-phenylbenzamide
SMILESCCCCCN(CC(=O)N(CCCC)Cc1cccn1Cc1ccc(Br)cc1)C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C36H42BrN3O2/c1-3-5-10-24-40(36(42)32-19-17-31(18-20-32)30-12-8-7-9-13-30)28-35(41)39(23-6-4-2)27-34-14-11-25-38(34)26-29-15-21-33(37)22-16-29/h7-9,11-22,25H,3-6,10,23-24,26-28H2,1-2H3
InChIKeyPFNKAFUBPNGOMK-UHFFFAOYSA-N
XLogP8.43
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.66
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-pentyl-4-phenylbenzamide?
The IUPAC name of N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-pentyl-4-phenylbenzamide (CID 4046282) is N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-pentyl-4-phenylbenzamide.
What is the SMILES notation for N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-pentyl-4-phenylbenzamide?
The canonical SMILES for N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-pentyl-4-phenylbenzamide is CCCCCN(CC(=O)N(CCCC)Cc1cccn1Cc1ccc(Br)cc1)C(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-pentyl-4-phenylbenzamide?
The InChIKey is PFNKAFUBPNGOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42BrN3O2/c1-3-5-10-24-40(36(42)32-19-17-31(18-20-32)30-12-8-7-9-13-30)28-35(41)39(23-6-4-2)27-34-14-11-25-38(34)26-29-15-21-33(37)22-16-29/h7-9,11-22,25H,3-6,10,23-24,26-28H2,1-2H3.
What are the key properties of N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-pentyl-4-phenylbenzamide?
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-pentyl-4-phenylbenzamide has a molecular weight of 628.66 g/mol, XLogP of 8.43, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-pentyl-4-phenylbenzamide is sourced from PubChem (CID 4046282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).