4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methylpiperazine-1-carboximidamide

C22H31N5O3 — CID 111189088

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(\NCC(c1ccco1)N(C)C)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H31N5O3/c1-23-22(24-14-18(25(2)3)19-5-4-12-28-19)27-10-8-26(9-11-27)15-17-6-7-20-21(13-17)30-16-29-20/h4-7,12-13,18H,8-11,14-16H2,1-3H3,(H,23,24)
InChIKeyAZZWCTOVIKJRFZ-UHFFFAOYSA-N
MW413.52 g/mol
LogP2.00
Rot. Bonds6

About 4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methylpiperazine-1-carboximidamide

4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methylpiperazine-1-carboximidamide (PubChem CID 111189088) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methylpiperazine-1-carboximidamide
PubChem CID111189088
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(\NCC(c1ccco1)N(C)C)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H31N5O3/c1-23-22(24-14-18(25(2)3)19-5-4-12-28-19)27-10-8-26(9-11-27)15-17-6-7-20-21(13-17)30-16-29-20/h4-7,12-13,18H,8-11,14-16H2,1-3H3,(H,23,24)
InChIKeyAZZWCTOVIKJRFZ-UHFFFAOYSA-N
XLogP2.00
TPSA65.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methylpiperazine-1-carboximidamide
CID 111189010
4-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111189051
4-(1,3-benzodioxol-5-ylmethyl)-N-butyl-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111188918
4-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N-(3-propan-2-yloxypropyl)piperazine-1-carboximidamide
CID 111188971
4-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111188976
4-(1,3-benzodioxol-5-ylmethyl)-N-(isoquinolin-1-ylmethyl)-N'-methylpiperazine-1-carboximidamide
CID 111188795
4-(1,3-benzodioxol-5-ylmethyl)-N-[(4-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111189029
4-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N-(quinolin-8-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111188800
4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1H-indol-3-yl)ethyl]-N'-methylpiperazine-1-carboximidamide
CID 111188867
4-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide
CID 111188983
4-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazine-1-carboximidamide;hydroiodide
CID 111189003
4-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111188982

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methylpiperazine-1-carboximidamide?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methylpiperazine-1-carboximidamide (CID 111189088) is 4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methylpiperazine-1-carboximidamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methylpiperazine-1-carboximidamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methylpiperazine-1-carboximidamide is C/N=C(\NCC(c1ccco1)N(C)C)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methylpiperazine-1-carboximidamide?
The InChIKey is AZZWCTOVIKJRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-23-22(24-14-18(25(2)3)19-5-4-12-28-19)27-10-8-26(9-11-27)15-17-6-7-20-21(13-17)30-16-29-20/h4-7,12-13,18H,8-11,14-16H2,1-3H3,(H,23,24).
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methylpiperazine-1-carboximidamide?
4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methylpiperazine-1-carboximidamide has a molecular weight of 413.52 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 111189088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).