N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[ethylcarbamoyl(2-methylpropyl)amino]acetamide

C25H37BrN4O2 — CID 3428711

IUPACN-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[ethylcarbamoyl(2-methylpropyl)amino]acetamide
SMILESCCCCN(Cc1cccn1Cc1ccc(Br)cc1)C(=O)CN(CC(C)C)C(=O)NCC
InChIInChI=1S/C25H37BrN4O2/c1-5-7-14-29(24(31)19-30(16-20(3)4)25(32)27-6-2)18-23-9-8-15-28(23)17-21-10-12-22(26)13-11-21/h8-13,15,20H,5-7,14,16-19H2,1-4H3,(H,27,32)
InChIKeyGXIDOVXABQSKPI-UHFFFAOYSA-N
MW505.50 g/mol
LogP5.12
Rot. Bonds12

About N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[ethylcarbamoyl(2-methylpropyl)amino]acetamide

N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[ethylcarbamoyl(2-methylpropyl)amino]acetamide (PubChem CID 3428711) has the molecular formula C25H37BrN4O2 and a molecular weight of 505.50 g/mol. Its IUPAC name is N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[ethylcarbamoyl(2-methylpropyl)amino]acetamide.

Molecular Properties

Compound NameN-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[ethylcarbamoyl(2-methylpropyl)amino]acetamide
PubChem CID3428711
Molecular FormulaC25H37BrN4O2
Molecular Weight505.50 g/mol
Exact Mass504.21
IUPAC NameN-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[ethylcarbamoyl(2-methylpropyl)amino]acetamide
SMILESCCCCN(Cc1cccn1Cc1ccc(Br)cc1)C(=O)CN(CC(C)C)C(=O)NCC
InChIInChI=1S/C25H37BrN4O2/c1-5-7-14-29(24(31)19-30(16-20(3)4)25(32)27-6-2)18-23-9-8-15-28(23)17-21-10-12-22(26)13-11-21/h8-13,15,20H,5-7,14,16-19H2,1-4H3,(H,27,32)
InChIKeyGXIDOVXABQSKPI-UHFFFAOYSA-N
XLogP5.12
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.50
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[[[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-butylcarbamoyl]amino]acetate
CID 3471865
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-propylpentanamide
CID 4043236
N-benzyl-2-[ethylcarbamoyl(2-methylpropyl)amino]-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide
CID 3991691
2-[acetyl(butan-2-yl)amino]-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butylacetamide
CID 3899489
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-propylhexanamide
CID 4530699
2-[butyl(ethylcarbamoyl)amino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3601596
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-4-ethyl-N-propan-2-ylbenzamide
CID 3885238
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-methylbutyl)-3-phenylprop-2-enamide
CID 5041728
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2-methoxyacetyl)-pentylamino]acetamide
CID 3953414
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2-ethoxyphenyl)carbamoyl-propan-2-ylamino]acetamide
CID 3996002
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2-phenoxyacetyl)-propylamino]acetamide
CID 3366823
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
CID 3601595

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[ethylcarbamoyl(2-methylpropyl)amino]acetamide?
The IUPAC name of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[ethylcarbamoyl(2-methylpropyl)amino]acetamide (CID 3428711) is N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[ethylcarbamoyl(2-methylpropyl)amino]acetamide.
What is the SMILES notation for N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[ethylcarbamoyl(2-methylpropyl)amino]acetamide?
The canonical SMILES for N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[ethylcarbamoyl(2-methylpropyl)amino]acetamide is CCCCN(Cc1cccn1Cc1ccc(Br)cc1)C(=O)CN(CC(C)C)C(=O)NCC.
What is the InChIKey of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[ethylcarbamoyl(2-methylpropyl)amino]acetamide?
The InChIKey is GXIDOVXABQSKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37BrN4O2/c1-5-7-14-29(24(31)19-30(16-20(3)4)25(32)27-6-2)18-23-9-8-15-28(23)17-21-10-12-22(26)13-11-21/h8-13,15,20H,5-7,14,16-19H2,1-4H3,(H,27,32).
What are the key properties of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[ethylcarbamoyl(2-methylpropyl)amino]acetamide?
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[ethylcarbamoyl(2-methylpropyl)amino]acetamide has a molecular weight of 505.50 g/mol, XLogP of 5.12, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[ethylcarbamoyl(2-methylpropyl)amino]acetamide is sourced from PubChem (CID 3428711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).