N-(1,3-benzodioxol-5-yl)-4-(2-imidazol-1-ylethyl)piperazine-1-carboxamide

C17H21N5O3 — CID 71788602

IUPACN-(1,3-benzodioxol-5-yl)-4-(2-imidazol-1-ylethyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)N1CCN(CCn2ccnc2)CC1
InChIInChI=1S/C17H21N5O3/c23-17(19-14-1-2-15-16(11-14)25-13-24-15)22-9-7-20(8-10-22)5-6-21-4-3-18-12-21/h1-4,11-12H,5-10,13H2,(H,19,23)
InChIKeyXCTOQOTZOJCXKC-UHFFFAOYSA-N
MW343.39 g/mol
LogP1.46
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-4-(2-imidazol-1-ylethyl)piperazine-1-carboxamide

N-(1,3-benzodioxol-5-yl)-4-(2-imidazol-1-ylethyl)piperazine-1-carboxamide (PubChem CID 71788602) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-4-(2-imidazol-1-ylethyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-4-(2-imidazol-1-ylethyl)piperazine-1-carboxamide
PubChem CID71788602
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC NameN-(1,3-benzodioxol-5-yl)-4-(2-imidazol-1-ylethyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)N1CCN(CCn2ccnc2)CC1
InChIInChI=1S/C17H21N5O3/c23-17(19-14-1-2-15-16(11-14)25-13-24-15)22-9-7-20(8-10-22)5-6-21-4-3-18-12-21/h1-4,11-12H,5-10,13H2,(H,19,23)
InChIKeyXCTOQOTZOJCXKC-UHFFFAOYSA-N
XLogP1.46
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-4-(2-imidazol-1-ylethyl)piperazine-1-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-4-(2-imidazol-1-ylethyl)piperazine-1-carboxamide (CID 71788602) is N-(1,3-benzodioxol-5-yl)-4-(2-imidazol-1-ylethyl)piperazine-1-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-4-(2-imidazol-1-ylethyl)piperazine-1-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-4-(2-imidazol-1-ylethyl)piperazine-1-carboxamide is O=C(Nc1ccc2c(c1)OCO2)N1CCN(CCn2ccnc2)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-4-(2-imidazol-1-ylethyl)piperazine-1-carboxamide?
The InChIKey is XCTOQOTZOJCXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c23-17(19-14-1-2-15-16(11-14)25-13-24-15)22-9-7-20(8-10-22)5-6-21-4-3-18-12-21/h1-4,11-12H,5-10,13H2,(H,19,23).
What are the key properties of N-(1,3-benzodioxol-5-yl)-4-(2-imidazol-1-ylethyl)piperazine-1-carboxamide?
N-(1,3-benzodioxol-5-yl)-4-(2-imidazol-1-ylethyl)piperazine-1-carboxamide has a molecular weight of 343.39 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-4-(2-imidazol-1-ylethyl)piperazine-1-carboxamide is sourced from PubChem (CID 71788602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).