4-bromo-N-[2-[2-methoxyethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide

C21H27BrN2O4 — CID 3982062

IUPAC4-bromo-N-[2-[2-methoxyethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
SMILESCOCCN(Cc1ccc(C)o1)C(=O)CN(C(=O)c1ccc(Br)cc1)C(C)C
InChIInChI=1S/C21H27BrN2O4/c1-15(2)24(21(26)17-6-8-18(22)9-7-17)14-20(25)23(11-12-27-4)13-19-10-5-16(3)28-19/h5-10,15H,11-14H2,1-4H3
InChIKeyKBHXLOYPTDSZDN-UHFFFAOYSA-N
MW451.36 g/mol
LogP3.88
Rot. Bonds9

About 4-bromo-N-[2-[2-methoxyethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide

4-bromo-N-[2-[2-methoxyethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide (PubChem CID 3982062) has the molecular formula C21H27BrN2O4 and a molecular weight of 451.36 g/mol. Its IUPAC name is 4-bromo-N-[2-[2-methoxyethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-bromo-N-[2-[2-methoxyethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
PubChem CID3982062
Molecular FormulaC21H27BrN2O4
Molecular Weight451.36 g/mol
Exact Mass450.12
IUPAC Name4-bromo-N-[2-[2-methoxyethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
SMILESCOCCN(Cc1ccc(C)o1)C(=O)CN(C(=O)c1ccc(Br)cc1)C(C)C
InChIInChI=1S/C21H27BrN2O4/c1-15(2)24(21(26)17-6-8-18(22)9-7-17)14-20(25)23(11-12-27-4)13-19-10-5-16(3)28-19/h5-10,15H,11-14H2,1-4H3
InChIKeyKBHXLOYPTDSZDN-UHFFFAOYSA-N
XLogP3.88
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.36
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-bromo-N-propan-2-ylbenzamide
CID 5186696
3-chloro-N-[2-[2-methoxyethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-propan-2-ylpropanamide
CID 5138156
N-(2-methoxyethyl)-N-[(5-methylfuran-2-yl)methyl]-2-[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]acetamide
CID 3970624
N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-ylnaphthalene-2-carboxamide
CID 3686088
N-(2-methoxyethyl)-N-[(5-methylfuran-2-yl)methyl]-2-[propan-2-yl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 4274303
N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-methylbenzamide
CID 3478326
N-(2-methoxyethyl)-N-[(5-methylfuran-2-yl)methyl]pentanamide
CID 42773278
1-(2-methoxyethyl)-3,3-dimethyl-1-[(5-methylfuran-2-yl)methyl]urea
CID 4238686
N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2,6-dimethoxy-N-propan-2-ylbenzamide
CID 4669024
N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-chloro-N-(2-methoxyethyl)propanamide
CID 42773072
N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide
CID 4252861
methyl (2S)-2-[2-methoxyethyl-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]amino]propanoate
CID 7360740

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[2-methoxyethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide?
The IUPAC name of 4-bromo-N-[2-[2-methoxyethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide (CID 3982062) is 4-bromo-N-[2-[2-methoxyethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-bromo-N-[2-[2-methoxyethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-bromo-N-[2-[2-methoxyethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide is COCCN(Cc1ccc(C)o1)C(=O)CN(C(=O)c1ccc(Br)cc1)C(C)C.
What is the InChIKey of 4-bromo-N-[2-[2-methoxyethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide?
The InChIKey is KBHXLOYPTDSZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN2O4/c1-15(2)24(21(26)17-6-8-18(22)9-7-17)14-20(25)23(11-12-27-4)13-19-10-5-16(3)28-19/h5-10,15H,11-14H2,1-4H3.
What are the key properties of 4-bromo-N-[2-[2-methoxyethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide?
4-bromo-N-[2-[2-methoxyethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide has a molecular weight of 451.36 g/mol, XLogP of 3.88, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[2-methoxyethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 3982062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).