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

C22H28N4O4 — CID 1017333

IUPACN-tert-butyl-2-[2-ethoxy-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]acetamide
SMILESCCOc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)ccc1OCC(=O)NC(C)(C)C
InChIInChI=1S/C22H28N4O4/c1-5-29-19-10-14(6-9-18(19)30-13-20(27)26-22(2,3)4)12-23-15-7-8-16-17(11-15)25-21(28)24-16/h6-11,23H,5,12-13H2,1-4H3,(H,26,27)(H2,24,25,28)
InChIKeyIPZPJAPWOZSAJZ-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.16
Rot. Bonds8

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

N-tert-butyl-2-[2-ethoxy-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]acetamide (PubChem CID 1017333) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is N-tert-butyl-2-[2-ethoxy-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[2-ethoxy-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]acetamide
PubChem CID1017333
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC NameN-tert-butyl-2-[2-ethoxy-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]acetamide
SMILESCCOc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)ccc1OCC(=O)NC(C)(C)C
InChIInChI=1S/C22H28N4O4/c1-5-29-19-10-14(6-9-18(19)30-13-20(27)26-22(2,3)4)12-23-15-7-8-16-17(11-15)25-21(28)24-16/h6-11,23H,5,12-13H2,1-4H3,(H,26,27)(H2,24,25,28)
InChIKeyIPZPJAPWOZSAJZ-UHFFFAOYSA-N
XLogP3.16
TPSA108.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.16
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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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[2-ethoxy-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]acetamide?
The IUPAC name of N-tert-butyl-2-[2-ethoxy-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]acetamide (CID 1017333) is N-tert-butyl-2-[2-ethoxy-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]acetamide.
What is the SMILES notation for N-tert-butyl-2-[2-ethoxy-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]acetamide?
The canonical SMILES for N-tert-butyl-2-[2-ethoxy-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]acetamide is CCOc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)ccc1OCC(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[2-ethoxy-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]acetamide?
The InChIKey is IPZPJAPWOZSAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-5-29-19-10-14(6-9-18(19)30-13-20(27)26-22(2,3)4)12-23-15-7-8-16-17(11-15)25-21(28)24-16/h6-11,23H,5,12-13H2,1-4H3,(H,26,27)(H2,24,25,28).
What are the key properties of N-tert-butyl-2-[2-ethoxy-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]acetamide?
N-tert-butyl-2-[2-ethoxy-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]acetamide has a molecular weight of 412.49 g/mol, XLogP of 3.16, 8 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-ethoxy-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]acetamide is sourced from PubChem (CID 1017333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).