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

C21H26N4O4 — CID 655834

IUPACN-tert-butyl-2-[2-methoxy-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]acetamide
SMILESCOc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)ccc1OCC(=O)NC(C)(C)C
InChIInChI=1S/C21H26N4O4/c1-21(2,3)25-19(26)12-29-17-8-5-13(9-18(17)28-4)11-22-14-6-7-15-16(10-14)24-20(27)23-15/h5-10,22H,11-12H2,1-4H3,(H,25,26)(H2,23,24,27)
InChIKeyNUMHPQZDFMJEDT-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.77
Rot. Bonds7

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

N-tert-butyl-2-[2-methoxy-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]acetamide (PubChem CID 655834) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is N-tert-butyl-2-[2-methoxy-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[2-methoxy-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]acetamide
PubChem CID655834
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC NameN-tert-butyl-2-[2-methoxy-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]acetamide
SMILESCOc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)ccc1OCC(=O)NC(C)(C)C
InChIInChI=1S/C21H26N4O4/c1-21(2,3)25-19(26)12-29-17-8-5-13(9-18(17)28-4)11-22-14-6-7-15-16(10-14)24-20(27)23-15/h5-10,22H,11-12H2,1-4H3,(H,25,26)(H2,23,24,27)
InChIKeyNUMHPQZDFMJEDT-UHFFFAOYSA-N
XLogP2.77
TPSA108.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.77
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

5-({4-[(2-chlorobenzyl)oxy]-3-methoxybenzyl}amino)-1,3-dihydro-2H-benzimidazol-2-one
CID 4384888
5-{[4-(allyloxy)benzyl]amino}-1,3-dihydro-2H-benzimidazol-2-one
CID 2215000
5-{[4-(allyloxy)-3-methoxybenzyl]amino}-1,3-dihydro-2H-benzimidazol-2-one
CID 3157951
N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-2-(2-methoxyphenoxy)acetamide
CID 6458101
N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-2-(2-methylphenoxy)acetamide
CID 6459725
N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-2-(3,5-dimethylphenoxy)propanamide
CID 6500009
5-({4-[(4-fluorobenzyl)oxy]-3-methoxybenzyl}amino)-1,3-dihydro-2H-benzimidazol-2-one
CID 6485987
5-({4-[(2-fluorobenzyl)oxy]-3-methoxybenzyl}amino)-1,3-dihydro-2H-benzimidazol-2-one
CID 6485988
5-({2-[(4-fluorobenzyl)oxy]-3-methoxybenzyl}amino)-1,3-dihydro-2H-benzimidazol-2-one
CID 6485990
5-{[4-(allyloxy)-3-ethoxybenzyl]amino}-1,3-dihydro-2H-benzimidazol-2-one
CID 3157952
2-(2-bromo-6-methoxy-4-{[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)amino]methyl}phenoxy)-N-(tert-butyl)acetamide
CID 1017339
N-tert-butyl-2-[2-methoxy-4-[(4-morpholin-4-ylanilino)methyl]phenoxy]acetamide
CID 1017356

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[2-methoxy-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]acetamide?
The IUPAC name of N-tert-butyl-2-[2-methoxy-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]acetamide (CID 655834) is N-tert-butyl-2-[2-methoxy-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]acetamide.
What is the SMILES notation for N-tert-butyl-2-[2-methoxy-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]acetamide?
The canonical SMILES for N-tert-butyl-2-[2-methoxy-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]acetamide is COc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)ccc1OCC(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[2-methoxy-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]acetamide?
The InChIKey is NUMHPQZDFMJEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-21(2,3)25-19(26)12-29-17-8-5-13(9-18(17)28-4)11-22-14-6-7-15-16(10-14)24-20(27)23-15/h5-10,22H,11-12H2,1-4H3,(H,25,26)(H2,23,24,27).
What are the key properties of N-tert-butyl-2-[2-methoxy-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]acetamide?
N-tert-butyl-2-[2-methoxy-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]acetamide has a molecular weight of 398.46 g/mol, XLogP of 2.77, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[2-methoxy-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]acetamide is sourced from PubChem (CID 655834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).