N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetamide

C21H23N7O3 — CID 55600931

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(c2nnnn2-c2ccccc2)CC1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H23N7O3/c29-20(22-13-16-6-7-18-19(12-16)31-15-30-18)14-26-8-10-27(11-9-26)21-23-24-25-28(21)17-4-2-1-3-5-17/h1-7,12H,8-11,13-15H2,(H,22,29)
InChIKeyNMGRDCYURRIIIK-UHFFFAOYSA-N
MW421.46 g/mol
LogP0.83
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetamide (PubChem CID 55600931) has the molecular formula C21H23N7O3 and a molecular weight of 421.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetamide
PubChem CID55600931
Molecular FormulaC21H23N7O3
Molecular Weight421.46 g/mol
Exact Mass421.19
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(c2nnnn2-c2ccccc2)CC1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H23N7O3/c29-20(22-13-16-6-7-18-19(12-16)31-15-30-18)14-26-8-10-27(11-9-26)21-23-24-25-28(21)17-4-2-1-3-5-17/h1-7,12H,8-11,13-15H2,(H,22,29)
InChIKeyNMGRDCYURRIIIK-UHFFFAOYSA-N
XLogP0.83
TPSA97.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 585471
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-chlorophenyl)piperazin-1-yl]acetamide
CID 9326599
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-phenacylpiperazin-1-yl)acetamide
CID 11429359
2-(4-benzhydrylpiperazin-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 2812559
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide
CID 8592483
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetamide
CID 55628324
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetamide
CID 1175531
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 2627585
N-(1,3-benzodioxol-5-ylmethyl)-2-(7-oxo-3-phenyltriazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 7111154
N-[1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperidin-4-yl]benzamide
CID 1445053
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7647392
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
CID 18554464

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetamide (CID 55600931) is N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetamide is O=C(CN1CCN(c2nnnn2-c2ccccc2)CC1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetamide?
The InChIKey is NMGRDCYURRIIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O3/c29-20(22-13-16-6-7-18-19(12-16)31-15-30-18)14-26-8-10-27(11-9-26)21-23-24-25-28(21)17-4-2-1-3-5-17/h1-7,12H,8-11,13-15H2,(H,22,29).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetamide has a molecular weight of 421.46 g/mol, XLogP of 0.83, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetamide is sourced from PubChem (CID 55600931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).