2-[2-bromo-6-methoxy-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]-N-tert-butylacetamide

C21H25BrN4O4 — CID 1017339

IUPAC2-[2-bromo-6-methoxy-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]-N-tert-butylacetamide
SMILESCOc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)cc(Br)c1OCC(=O)NC(C)(C)C
InChIInChI=1S/C21H25BrN4O4/c1-21(2,3)26-18(27)11-30-19-14(22)7-12(8-17(19)29-4)10-23-13-5-6-15-16(9-13)25-20(28)24-15/h5-9,23H,10-11H2,1-4H3,(H,26,27)(H2,24,25,28)
InChIKeyWYRKVZKORPWADG-UHFFFAOYSA-N
MW477.36 g/mol
LogP3.53
Rot. Bonds7

About 2-[2-bromo-6-methoxy-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]-N-tert-butylacetamide

2-[2-bromo-6-methoxy-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]-N-tert-butylacetamide (PubChem CID 1017339) has the molecular formula C21H25BrN4O4 and a molecular weight of 477.36 g/mol. Its IUPAC name is 2-[2-bromo-6-methoxy-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[2-bromo-6-methoxy-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]-N-tert-butylacetamide
PubChem CID1017339
Molecular FormulaC21H25BrN4O4
Molecular Weight477.36 g/mol
Exact Mass476.11
IUPAC Name2-[2-bromo-6-methoxy-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]-N-tert-butylacetamide
SMILESCOc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)cc(Br)c1OCC(=O)NC(C)(C)C
InChIInChI=1S/C21H25BrN4O4/c1-21(2,3)26-18(27)11-30-19-14(22)7-12(8-17(19)29-4)10-23-13-5-6-15-16(9-13)25-20(28)24-15/h5-9,23H,10-11H2,1-4H3,(H,26,27)(H2,24,25,28)
InChIKeyWYRKVZKORPWADG-UHFFFAOYSA-N
XLogP3.53
TPSA108.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.36
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_A(5)', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-2-[2-methoxy-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]acetamide
CID 655834
5-{[4-(allyloxy)-3-methoxybenzyl]amino}-1,3-dihydro-2H-benzimidazol-2-one
CID 3157951
5-({3-bromo-4-[(4-fluorobenzyl)oxy]-5-methoxybenzyl}amino)-1,3-dihydro-2H-benzimidazol-2-one
CID 16014985
5-[[3-Bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one
CID 16014987
2-[2-bromo-4-({[4-(dimethylamino)phenyl]amino}methyl)-6-ethoxyphenoxy]-N-(tert-butyl)acetamide
CID 1017323
2-[4-(anilinomethyl)-2-bromo-6-ethoxyphenoxy]-N-(tert-butyl)acetamide
CID 1017320
2-{2-bromo-6-ethoxy-4-[(4-methoxyanilino)methyl]phenoxy}-N-(tert-butyl)acetamide
CID 1017322
2-{2-bromo-4-[(4-bromoanilino)methyl]-6-ethoxyphenoxy}-N-(tert-butyl)acetamide
CID 1814625
5-{[4-(allyloxy)-3-bromo-5-ethoxybenzyl]amino}-1,3-dihydro-2H-benzimidazol-2-one
CID 2214793
CID 2959592
CID 2959592
2-{2-bromo-4-[(isobutylamino)methyl]-6-methoxyphenoxy}-N-phenylacetamide
CID 9549142
N-(tert-butyl)-2-(2-ethoxy-4-{[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)amino]methyl}phenoxy)acetamide
CID 1017333

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-methoxy-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]-N-tert-butylacetamide?
The IUPAC name of 2-[2-bromo-6-methoxy-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]-N-tert-butylacetamide (CID 1017339) is 2-[2-bromo-6-methoxy-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]-N-tert-butylacetamide.
What is the SMILES notation for 2-[2-bromo-6-methoxy-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]-N-tert-butylacetamide?
The canonical SMILES for 2-[2-bromo-6-methoxy-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]-N-tert-butylacetamide is COc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)cc(Br)c1OCC(=O)NC(C)(C)C.
What is the InChIKey of 2-[2-bromo-6-methoxy-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]-N-tert-butylacetamide?
The InChIKey is WYRKVZKORPWADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN4O4/c1-21(2,3)26-18(27)11-30-19-14(22)7-12(8-17(19)29-4)10-23-13-5-6-15-16(9-13)25-20(28)24-15/h5-9,23H,10-11H2,1-4H3,(H,26,27)(H2,24,25,28).
What are the key properties of 2-[2-bromo-6-methoxy-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]-N-tert-butylacetamide?
2-[2-bromo-6-methoxy-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]-N-tert-butylacetamide has a molecular weight of 477.36 g/mol, XLogP of 3.53, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-methoxy-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]-N-tert-butylacetamide is sourced from PubChem (CID 1017339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).