4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methylpiperazine-1-carboximidamide

C22H31N5O2S — CID 111189010

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(\NCC(c1cccs1)N(C)C)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H31N5O2S/c1-23-22(24-14-18(25(2)3)21-5-4-12-30-21)27-10-8-26(9-11-27)15-17-6-7-19-20(13-17)29-16-28-19/h4-7,12-13,18H,8-11,14-16H2,1-3H3,(H,23,24)
InChIKeyAFNLMJCIIISQPD-UHFFFAOYSA-N
MW429.59 g/mol
LogP2.47
Rot. Bonds6

About 4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methylpiperazine-1-carboximidamide

4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methylpiperazine-1-carboximidamide (PubChem CID 111189010) has the molecular formula C22H31N5O2S and a molecular weight of 429.59 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methylpiperazine-1-carboximidamide
PubChem CID111189010
Molecular FormulaC22H31N5O2S
Molecular Weight429.59 g/mol
Exact Mass429.22
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(\NCC(c1cccs1)N(C)C)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H31N5O2S/c1-23-22(24-14-18(25(2)3)21-5-4-12-30-21)27-10-8-26(9-11-27)15-17-6-7-19-20(13-17)29-16-28-19/h4-7,12-13,18H,8-11,14-16H2,1-3H3,(H,23,24)
InChIKeyAFNLMJCIIISQPD-UHFFFAOYSA-N
XLogP2.47
TPSA52.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 52.47
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-(furan-2-yl)ethyl]-N'-methylpiperazine-1-carboximidamide
CID 111189088
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-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 94478472
4-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide
CID 111188803
1-(1,3-benzodioxol-5-ylmethyl)-4-(thiophen-2-ylmethyl)piperazine
CID 2838574
4-(1,3-benzodioxol-5-ylmethyl)-N-[(4-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111189029
4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-N'-methylpiperazine-1-carboximidamide
CID 111188805
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethanone
CID 31489552
4-(1,3-benzodioxol-5-ylmethyl)-N-(isoquinolin-1-ylmethyl)-N'-methylpiperazine-1-carboximidamide
CID 111188795

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methylpiperazine-1-carboximidamide?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methylpiperazine-1-carboximidamide (CID 111189010) is 4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methylpiperazine-1-carboximidamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methylpiperazine-1-carboximidamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methylpiperazine-1-carboximidamide is C/N=C(\NCC(c1cccs1)N(C)C)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methylpiperazine-1-carboximidamide?
The InChIKey is AFNLMJCIIISQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2S/c1-23-22(24-14-18(25(2)3)21-5-4-12-30-21)27-10-8-26(9-11-27)15-17-6-7-19-20(13-17)29-16-28-19/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-thiophen-2-ylethyl]-N'-methylpiperazine-1-carboximidamide?
4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methylpiperazine-1-carboximidamide has a molecular weight of 429.59 g/mol, XLogP of 2.47, 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-thiophen-2-ylethyl]-N'-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 111189010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).