N-tert-butyl-2-[4-(7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazol-2-ylmethyl)piperidin-1-yl]acetamide

C21H30N4O3 — CID 118554447

IUPACN-tert-butyl-2-[4-(7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazol-2-ylmethyl)piperidin-1-yl]acetamide
SMILESCC(C)(C)NC(=O)CN1CCC(Cc2nc3c4c(ccc3[nH]2)OCCO4)CC1
InChIInChI=1S/C21H30N4O3/c1-21(2,3)24-18(26)13-25-8-6-14(7-9-25)12-17-22-15-4-5-16-20(19(15)23-17)28-11-10-27-16/h4-5,14H,6-13H2,1-3H3,(H,22,23)(H,24,26)
InChIKeyBYFGIKZBYFWMCM-UHFFFAOYSA-N
MW386.50 g/mol
LogP2.50
Rot. Bonds4

About N-tert-butyl-2-[4-(7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazol-2-ylmethyl)piperidin-1-yl]acetamide

N-tert-butyl-2-[4-(7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazol-2-ylmethyl)piperidin-1-yl]acetamide (PubChem CID 118554447) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is N-tert-butyl-2-[4-(7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazol-2-ylmethyl)piperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-(7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazol-2-ylmethyl)piperidin-1-yl]acetamide
PubChem CID118554447
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC NameN-tert-butyl-2-[4-(7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazol-2-ylmethyl)piperidin-1-yl]acetamide
SMILESCC(C)(C)NC(=O)CN1CCC(Cc2nc3c4c(ccc3[nH]2)OCCO4)CC1
InChIInChI=1S/C21H30N4O3/c1-21(2,3)24-18(26)13-25-8-6-14(7-9-25)12-17-22-15-4-5-16-20(19(15)23-17)28-11-10-27-16/h4-5,14H,6-13H2,1-3H3,(H,22,23)(H,24,26)
InChIKeyBYFGIKZBYFWMCM-UHFFFAOYSA-N
XLogP2.50
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-(7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazol-2-ylmethyl)piperidin-1-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[4-(7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazol-2-ylmethyl)piperidin-1-yl]acetamide (CID 118554447) is N-tert-butyl-2-[4-(7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazol-2-ylmethyl)piperidin-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[4-(7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazol-2-ylmethyl)piperidin-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[4-(7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazol-2-ylmethyl)piperidin-1-yl]acetamide is CC(C)(C)NC(=O)CN1CCC(Cc2nc3c4c(ccc3[nH]2)OCCO4)CC1.
What is the InChIKey of N-tert-butyl-2-[4-(7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazol-2-ylmethyl)piperidin-1-yl]acetamide?
The InChIKey is BYFGIKZBYFWMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-21(2,3)24-18(26)13-25-8-6-14(7-9-25)12-17-22-15-4-5-16-20(19(15)23-17)28-11-10-27-16/h4-5,14H,6-13H2,1-3H3,(H,22,23)(H,24,26).
What are the key properties of N-tert-butyl-2-[4-(7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazol-2-ylmethyl)piperidin-1-yl]acetamide?
N-tert-butyl-2-[4-(7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazol-2-ylmethyl)piperidin-1-yl]acetamide has a molecular weight of 386.50 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-(7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazol-2-ylmethyl)piperidin-1-yl]acetamide is sourced from PubChem (CID 118554447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).