N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]acetamide

C30H39BrN4O3 — CID 3601595

IUPACN-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
SMILESCCCCN(Cc1cccn1Cc1ccc(Br)cc1)C(=O)CN(CCOC)C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C30H39BrN4O3/c1-5-6-16-34(21-27-11-8-17-33(27)20-25-12-14-26(31)15-13-25)28(36)22-35(18-19-38-4)30(37)32-29-23(2)9-7-10-24(29)3/h7-15,17H,5-6,16,18-22H2,1-4H3,(H,32,37)
InChIKeyGBOQVOGKXSAQJN-UHFFFAOYSA-N
MW583.57 g/mol
LogP6.22
Rot. Bonds13

About N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]acetamide

N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]acetamide (PubChem CID 3601595) has the molecular formula C30H39BrN4O3 and a molecular weight of 583.57 g/mol. Its IUPAC name is N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]acetamide.

Molecular Properties

Compound NameN-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
PubChem CID3601595
Molecular FormulaC30H39BrN4O3
Molecular Weight583.57 g/mol
Exact Mass582.22
IUPAC NameN-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
SMILESCCCCN(Cc1cccn1Cc1ccc(Br)cc1)C(=O)CN(CCOC)C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C30H39BrN4O3/c1-5-6-16-34(21-27-11-8-17-33(27)20-25-12-14-26(31)15-13-25)28(36)22-35(18-19-38-4)30(37)32-29-23(2)9-7-10-24(29)3/h7-15,17H,5-6,16,18-22H2,1-4H3,(H,32,37)
InChIKeyGBOQVOGKXSAQJN-UHFFFAOYSA-N
XLogP6.22
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.57
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]acetamide
CID 3638680
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(3-ethylphenyl)carbamoyl-(3-methoxypropyl)amino]acetamide
CID 5115521
ethyl 4-[[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-(2-methoxyethyl)amino]-4-oxobutanoate
CID 3509351
N-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3650207
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-3-chloro-N-(2-methoxyethyl)-2,2-dimethylpropanamide
CID 4559951
ethyl 2-[[[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-butylcarbamoyl]amino]acetate
CID 3471865
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-(4-chlorophenoxy)acetyl]-(2-methoxyethyl)amino]acetamide
CID 3906128
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-[3-ethoxypropyl-[(2-fluorophenyl)carbamoyl]amino]acetamide
CID 42770192
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-propylhexanamide
CID 4530699
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide
CID 3348912

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]acetamide?
The IUPAC name of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]acetamide (CID 3601595) is N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]acetamide.
What is the SMILES notation for N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]acetamide?
The canonical SMILES for N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]acetamide is CCCCN(Cc1cccn1Cc1ccc(Br)cc1)C(=O)CN(CCOC)C(=O)Nc1c(C)cccc1C.
What is the InChIKey of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]acetamide?
The InChIKey is GBOQVOGKXSAQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39BrN4O3/c1-5-6-16-34(21-27-11-8-17-33(27)20-25-12-14-26(31)15-13-25)28(36)22-35(18-19-38-4)30(37)32-29-23(2)9-7-10-24(29)3/h7-15,17H,5-6,16,18-22H2,1-4H3,(H,32,37).
What are the key properties of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]acetamide?
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]acetamide has a molecular weight of 583.57 g/mol, XLogP of 6.22, 13 rotatable bonds, 1 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-[(2,6-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]acetamide is sourced from PubChem (CID 3601595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).