N-(1,3-benzodioxol-5-ylmethyl)-4-[2-(dimethylamino)ethyl]piperazine-1-carboxamide

C17H26N4O3 — CID 113105659

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-[2-(dimethylamino)ethyl]piperazine-1-carboxamide
SMILESCN(C)CCN1CCN(C(=O)NCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C17H26N4O3/c1-19(2)5-6-20-7-9-21(10-8-20)17(22)18-12-14-3-4-15-16(11-14)24-13-23-15/h3-4,11H,5-10,12-13H2,1-2H3,(H,18,22)
InChIKeyHOABHBBSKLABAR-UHFFFAOYSA-N
MW334.42 g/mol
LogP0.80
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-4-[2-(dimethylamino)ethyl]piperazine-1-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-4-[2-(dimethylamino)ethyl]piperazine-1-carboxamide (PubChem CID 113105659) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-[2-(dimethylamino)ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-[2-(dimethylamino)ethyl]piperazine-1-carboxamide
PubChem CID113105659
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-[2-(dimethylamino)ethyl]piperazine-1-carboxamide
SMILESCN(C)CCN1CCN(C(=O)NCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C17H26N4O3/c1-19(2)5-6-20-7-9-21(10-8-20)17(22)18-12-14-3-4-15-16(11-14)24-13-23-15/h3-4,11H,5-10,12-13H2,1-2H3,(H,18,22)
InChIKeyHOABHBBSKLABAR-UHFFFAOYSA-N
XLogP0.80
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-propan-2-ylpiperazine-1-carboxamide
CID 38221399
4-(1,3-benzodioxol-5-ylmethyl)-N-[(3-chlorophenyl)methyl]piperazine-1-carboxamide
CID 110301206
N-(1,3-benzodioxol-5-ylmethyl)-4-(hydroxymethyl)piperidine-1-carboxamide
CID 51083402
4-(1,3-benzodioxol-5-ylmethyl)-N-(thiophen-3-ylmethyl)piperazine-1-carboxamide
CID 119065330
N-(1,3-benzodioxol-5-ylmethyl)-4-(1-phenylethyl)piperazine-1-carboxamide
CID 113107192
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(dimethylamino)ethyl]piperazine-1-carboxamide
CID 113105757
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(dimethylamino)ethyl]urea
CID 110372033
N-(1,3-benzodioxol-5-ylmethyl)-4-(triazol-2-yl)piperidine-1-carboxamide
CID 121165135
N-(1,3-benzodioxol-5-ylmethyl)-4-(propylsulfonylamino)piperidine-1-carboxamide
CID 38268339
N-(1,3-benzodioxol-5-ylmethyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepane-1-carboxamide
CID 38265207
N-(1,3-benzodioxol-5-ylmethyl)-4-(4-chloro-2-methylphenyl)piperazine-1-carboxamide
CID 113108277
3-(1,3-benzodioxol-5-ylmethyl)-1-[2-(dimethylamino)ethyl]-1-propylurea
CID 47081476

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-[2-(dimethylamino)ethyl]piperazine-1-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-[2-(dimethylamino)ethyl]piperazine-1-carboxamide (CID 113105659) is N-(1,3-benzodioxol-5-ylmethyl)-4-[2-(dimethylamino)ethyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-[2-(dimethylamino)ethyl]piperazine-1-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-[2-(dimethylamino)ethyl]piperazine-1-carboxamide is CN(C)CCN1CCN(C(=O)NCc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-[2-(dimethylamino)ethyl]piperazine-1-carboxamide?
The InChIKey is HOABHBBSKLABAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3/c1-19(2)5-6-20-7-9-21(10-8-20)17(22)18-12-14-3-4-15-16(11-14)24-13-23-15/h3-4,11H,5-10,12-13H2,1-2H3,(H,18,22).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-[2-(dimethylamino)ethyl]piperazine-1-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-[2-(dimethylamino)ethyl]piperazine-1-carboxamide has a molecular weight of 334.42 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-[2-(dimethylamino)ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 113105659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).