N-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide

C19H23N5O3 — CID 109022602

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
SMILESO=C(CCN1CCN(c2ncccn2)CC1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H23N5O3/c25-18(22-13-15-2-3-16-17(12-15)27-14-26-16)4-7-23-8-10-24(11-9-23)19-20-5-1-6-21-19/h1-3,5-6,12H,4,7-11,13-14H2,(H,22,25)
InChIKeyREZXQLFIFPBYMI-UHFFFAOYSA-N
MW369.43 g/mol
LogP1.03
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide

N-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide (PubChem CID 109022602) has the molecular formula C19H23N5O3 and a molecular weight of 369.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
PubChem CID109022602
Molecular FormulaC19H23N5O3
Molecular Weight369.43 g/mol
Exact Mass369.18
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
SMILESO=C(CCN1CCN(c2ncccn2)CC1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H23N5O3/c25-18(22-13-15-2-3-16-17(12-15)27-14-26-16)4-7-23-8-10-24(11-9-23)19-20-5-1-6-21-19/h1-3,5-6,12H,4,7-11,13-14H2,(H,22,25)
InChIKeyREZXQLFIFPBYMI-UHFFFAOYSA-N
XLogP1.03
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111845689
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111845493
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 24560890
N-(1,3-benzodioxol-5-ylmethyl)-3-pyrrol-1-ylpropanamide
CID 3238528
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate
CID 45114229
N-(1,3-benzodioxol-5-ylmethyl)-3-(2-ethylimidazol-1-yl)propanamide
CID 131937873
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]acetamide
CID 166602131
3-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide;hydrochloride
CID 51051992
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,5-dioxopyrrolidin-1-yl)propanamide
CID 9036242
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-chlorophenyl)piperazin-1-yl]acetamide
CID 9326599
N-(1,3-benzodioxol-5-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 13210213
N-(1,3-benzodioxol-5-ylmethyl)-3-(1,1-dioxothiazinan-2-yl)propanamide
CID 110687848

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide (CID 109022602) is N-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide is O=C(CCN1CCN(c2ncccn2)CC1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide?
The InChIKey is REZXQLFIFPBYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3/c25-18(22-13-15-2-3-16-17(12-15)27-14-26-16)4-7-23-8-10-24(11-9-23)19-20-5-1-6-21-19/h1-3,5-6,12H,4,7-11,13-14H2,(H,22,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide has a molecular weight of 369.43 g/mol, XLogP of 1.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide is sourced from PubChem (CID 109022602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).