N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2-phenoxyacetyl)-propylamino]acetamide

C29H36BrN3O3 — CID 3366823

IUPACN-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2-phenoxyacetyl)-propylamino]acetamide
SMILESCCCCN(Cc1cccn1Cc1ccc(Br)cc1)C(=O)CN(CCC)C(=O)COc1ccccc1
InChIInChI=1S/C29H36BrN3O3/c1-3-5-18-33(21-26-10-9-19-31(26)20-24-13-15-25(30)16-14-24)28(34)22-32(17-4-2)29(35)23-36-27-11-7-6-8-12-27/h6-16,19H,3-5,17-18,20-23H2,1-2H3
InChIKeyZRPLLDUMLHXBEZ-UHFFFAOYSA-N
MW554.53 g/mol
LogP5.75
Rot. Bonds14

About N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2-phenoxyacetyl)-propylamino]acetamide

N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2-phenoxyacetyl)-propylamino]acetamide (PubChem CID 3366823) has the molecular formula C29H36BrN3O3 and a molecular weight of 554.53 g/mol. Its IUPAC name is N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2-phenoxyacetyl)-propylamino]acetamide.

Molecular Properties

Compound NameN-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2-phenoxyacetyl)-propylamino]acetamide
PubChem CID3366823
Molecular FormulaC29H36BrN3O3
Molecular Weight554.53 g/mol
Exact Mass553.19
IUPAC NameN-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2-phenoxyacetyl)-propylamino]acetamide
SMILESCCCCN(Cc1cccn1Cc1ccc(Br)cc1)C(=O)CN(CCC)C(=O)COc1ccccc1
InChIInChI=1S/C29H36BrN3O3/c1-3-5-18-33(21-26-10-9-19-31(26)20-24-13-15-25(30)16-14-24)28(34)22-32(17-4-2)29(35)23-36-27-11-7-6-8-12-27/h6-16,19H,3-5,17-18,20-23H2,1-2H3
InChIKeyZRPLLDUMLHXBEZ-UHFFFAOYSA-N
XLogP5.75
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.53
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2-phenoxyacetyl)-propylamino]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[[2-(4-chlorophenoxy)acetyl]-(2-methoxyethyl)amino]acetamide
CID 3906128
N-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-[(2-phenoxyacetyl)-propylamino]acetamide
CID 3927256
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-propylpentanamide
CID 4043236
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2-methoxyacetyl)-pentylamino]acetamide
CID 3953414
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-propylhexanamide
CID 4530699
ethyl 4-[[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-(2-methoxyethyl)amino]-4-oxobutanoate
CID 3509351
ethyl 2-[[[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-butylcarbamoyl]amino]acetate
CID 3471865
2-[acetyl(butan-2-yl)amino]-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butylacetamide
CID 3899489
N-[(1-benzylpyrrol-2-yl)methyl]-2-methoxy-N-pentylacetamide
CID 4574832
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-ethoxypropyl)-2-phenylcyclopropane-1-carboxamide
CID 3902586
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[ethylcarbamoyl(2-methylpropyl)amino]acetamide
CID 3428711
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-methoxybenzamide
CID 5110037

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2-phenoxyacetyl)-propylamino]acetamide?
The IUPAC name of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2-phenoxyacetyl)-propylamino]acetamide (CID 3366823) is N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2-phenoxyacetyl)-propylamino]acetamide.
What is the SMILES notation for N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2-phenoxyacetyl)-propylamino]acetamide?
The canonical SMILES for N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2-phenoxyacetyl)-propylamino]acetamide is CCCCN(Cc1cccn1Cc1ccc(Br)cc1)C(=O)CN(CCC)C(=O)COc1ccccc1.
What is the InChIKey of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2-phenoxyacetyl)-propylamino]acetamide?
The InChIKey is ZRPLLDUMLHXBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36BrN3O3/c1-3-5-18-33(21-26-10-9-19-31(26)20-24-13-15-25(30)16-14-24)28(34)22-32(17-4-2)29(35)23-36-27-11-7-6-8-12-27/h6-16,19H,3-5,17-18,20-23H2,1-2H3.
What are the key properties of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2-phenoxyacetyl)-propylamino]acetamide?
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2-phenoxyacetyl)-propylamino]acetamide has a molecular weight of 554.53 g/mol, XLogP of 5.75, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2-phenoxyacetyl)-propylamino]acetamide is sourced from PubChem (CID 3366823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).