2-[(4-bromophenyl)carbamoyl-prop-2-enylamino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide

C21H27BrN4O3 — CID 3270179

IUPAC2-[(4-bromophenyl)carbamoyl-prop-2-enylamino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
SMILESC=CCN(CC(=O)N(CCOC)Cc1cccn1C)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C21H27BrN4O3/c1-4-11-26(21(28)23-18-9-7-17(22)8-10-18)16-20(27)25(13-14-29-3)15-19-6-5-12-24(19)2/h4-10,12H,1,11,13-16H2,2-3H3,(H,23,28)
InChIKeyZZDKLEXYOWSIMC-UHFFFAOYSA-N
MW463.38 g/mol
LogP3.48
Rot. Bonds10

About 2-[(4-bromophenyl)carbamoyl-prop-2-enylamino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide

2-[(4-bromophenyl)carbamoyl-prop-2-enylamino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide (PubChem CID 3270179) has the molecular formula C21H27BrN4O3 and a molecular weight of 463.38 g/mol. Its IUPAC name is 2-[(4-bromophenyl)carbamoyl-prop-2-enylamino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)carbamoyl-prop-2-enylamino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
PubChem CID3270179
Molecular FormulaC21H27BrN4O3
Molecular Weight463.38 g/mol
Exact Mass462.13
IUPAC Name2-[(4-bromophenyl)carbamoyl-prop-2-enylamino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
SMILESC=CCN(CC(=O)N(CCOC)Cc1cccn1C)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C21H27BrN4O3/c1-4-11-26(21(28)23-18-9-7-17(22)8-10-18)16-20(27)25(13-14-29-3)15-19-6-5-12-24(19)2/h4-10,12H,1,11,13-16H2,2-3H3,(H,23,28)
InChIKeyZZDKLEXYOWSIMC-UHFFFAOYSA-N
XLogP3.48
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.38
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-prop-2-enylamino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 4222101
2-[tert-butylcarbamoyl(prop-2-enyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3948114
2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 4029795
N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]-2-(prop-2-enylamino)acetamide
CID 42767342
2-[butyl(phenylcarbamoyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3460069
2-[2-methoxyethyl-[(4-propan-2-ylphenyl)carbamoyl]amino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 5164133
N-(2-methoxyethyl)-2-[(4-methylphenyl)carbamoyl-propan-2-ylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 4660693
N-benzyl-N-[(1-methylpyrrol-2-yl)methyl]-2-[(4-methylsulfanylphenyl)carbamoyl-prop-2-enylamino]acetamide
CID 3932373
N-(furan-2-ylmethyl)-2-[(4-methylphenyl)carbamoyl-prop-2-enylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 42768102
N-butyl-2-[(4-ethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3650210
N-cyclopropyl-2-[(4-ethoxyphenyl)carbamoyl-prop-2-enylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 4575090
2-[(3,4-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 5123101

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)carbamoyl-prop-2-enylamino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The IUPAC name of 2-[(4-bromophenyl)carbamoyl-prop-2-enylamino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide (CID 3270179) is 2-[(4-bromophenyl)carbamoyl-prop-2-enylamino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[(4-bromophenyl)carbamoyl-prop-2-enylamino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The canonical SMILES for 2-[(4-bromophenyl)carbamoyl-prop-2-enylamino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide is C=CCN(CC(=O)N(CCOC)Cc1cccn1C)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)carbamoyl-prop-2-enylamino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The InChIKey is ZZDKLEXYOWSIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN4O3/c1-4-11-26(21(28)23-18-9-7-17(22)8-10-18)16-20(27)25(13-14-29-3)15-19-6-5-12-24(19)2/h4-10,12H,1,11,13-16H2,2-3H3,(H,23,28).
What are the key properties of 2-[(4-bromophenyl)carbamoyl-prop-2-enylamino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
2-[(4-bromophenyl)carbamoyl-prop-2-enylamino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide has a molecular weight of 463.38 g/mol, XLogP of 3.48, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)carbamoyl-prop-2-enylamino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide is sourced from PubChem (CID 3270179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).