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

C21H25ClN4O4 — CID 66539936

IUPACN-tert-butyl-2-[5-chloro-2-methoxy-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]acetamide
SMILESCOc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)c(Cl)cc1OCC(=O)NC(C)(C)C
InChIInChI=1S/C21H25ClN4O4/c1-21(2,3)26-19(27)11-30-18-9-14(22)12(7-17(18)29-4)10-23-13-5-6-15-16(8-13)25-20(28)24-15/h5-9,23H,10-11H2,1-4H3,(H,26,27)(H2,24,25,28)
InChIKeyIZZFICZAZNDMCJ-UHFFFAOYSA-N
MW432.91 g/mol
LogP3.42
Rot. Bonds7

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

N-tert-butyl-2-[5-chloro-2-methoxy-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]acetamide (PubChem CID 66539936) has the molecular formula C21H25ClN4O4 and a molecular weight of 432.91 g/mol. Its IUPAC name is N-tert-butyl-2-[5-chloro-2-methoxy-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[5-chloro-2-methoxy-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]acetamide
PubChem CID66539936
Molecular FormulaC21H25ClN4O4
Molecular Weight432.91 g/mol
Exact Mass432.16
IUPAC NameN-tert-butyl-2-[5-chloro-2-methoxy-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]acetamide
SMILESCOc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)c(Cl)cc1OCC(=O)NC(C)(C)C
InChIInChI=1S/C21H25ClN4O4/c1-21(2,3)26-19(27)11-30-18-9-14(22)12(7-17(18)29-4)10-23-13-5-6-15-16(8-13)25-20(28)24-15/h5-9,23H,10-11H2,1-4H3,(H,26,27)(H2,24,25,28)
InChIKeyIZZFICZAZNDMCJ-UHFFFAOYSA-N
XLogP3.42
TPSA108.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.91
LogP ≤ 53.42
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-[5-chloro-4-[(3-chloro-4-fluoroanilino)methyl]-2-methoxyphenoxy]acetamide
CID 66539956
N-tert-butyl-2-[5-chloro-4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-2-methoxyphenoxy]acetamide
CID 66539991
N-tert-butyl-2-[4-[(tert-butylamino)methyl]-5-chloro-2-methoxyphenoxy]acetamide
CID 66529720
5-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one
CID 66540229
4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid
CID 66540843
N-tert-butyl-2-[5-chloro-2-methoxy-4-[(octylamino)methyl]phenoxy]acetamide
CID 66529702
3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-methoxyphenyl]methylamino]-2-methylbenzoic acid
CID 66539892
2-[5-bromo-4-[(3,5-dichloro-4-hydroxyanilino)methyl]-2-methoxyphenoxy]-N-tert-butylacetamide
CID 66544559
N-tert-butyl-2-[5-chloro-2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]acetamide
CID 66529803
N-tert-butyl-2-[5-chloro-4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-2-methoxyphenoxy]acetamide
CID 66529776
5-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one
CID 66542410
2-[5-bromo-4-[(3-chloro-4-piperidin-1-ylanilino)methyl]-2-methoxyphenoxy]-N-tert-butylacetamide
CID 66544641

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[5-chloro-2-methoxy-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]acetamide?
The IUPAC name of N-tert-butyl-2-[5-chloro-2-methoxy-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]acetamide (CID 66539936) is N-tert-butyl-2-[5-chloro-2-methoxy-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]acetamide.
What is the SMILES notation for N-tert-butyl-2-[5-chloro-2-methoxy-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]acetamide?
The canonical SMILES for N-tert-butyl-2-[5-chloro-2-methoxy-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]acetamide is COc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)c(Cl)cc1OCC(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[5-chloro-2-methoxy-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]acetamide?
The InChIKey is IZZFICZAZNDMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O4/c1-21(2,3)26-19(27)11-30-18-9-14(22)12(7-17(18)29-4)10-23-13-5-6-15-16(8-13)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 N-tert-butyl-2-[5-chloro-2-methoxy-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]acetamide?
N-tert-butyl-2-[5-chloro-2-methoxy-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]acetamide has a molecular weight of 432.91 g/mol, XLogP of 3.42, 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-[5-chloro-2-methoxy-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]acetamide is sourced from PubChem (CID 66539936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).