N-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide

C21H35N5O2 — CID 111167099

IUPACN-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(/NCC1(N(C)C)CCCC(C)C1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C21H35N5O2/c1-17-7-5-9-21(15-17,24(3)4)16-23-20(22-2)26-12-10-25(11-13-26)19(27)18-8-6-14-28-18/h6,8,14,17H,5,7,9-13,15-16H2,1-4H3,(H,22,23)
InChIKeyIZYXPQDAPCPQJL-UHFFFAOYSA-N
MW389.54 g/mol
LogP2.12
Rot. Bonds4

About N-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide

N-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide (PubChem CID 111167099) has the molecular formula C21H35N5O2 and a molecular weight of 389.54 g/mol. Its IUPAC name is N-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
PubChem CID111167099
Molecular FormulaC21H35N5O2
Molecular Weight389.54 g/mol
Exact Mass389.28
IUPAC NameN-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(/NCC1(N(C)C)CCCC(C)C1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C21H35N5O2/c1-17-7-5-9-21(15-17,24(3)4)16-23-20(22-2)26-12-10-25(11-13-26)19(27)18-8-6-14-28-18/h6,8,14,17H,5,7,9-13,15-16H2,1-4H3,(H,22,23)
InChIKeyIZYXPQDAPCPQJL-UHFFFAOYSA-N
XLogP2.12
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(furan-2-carbonyl)-N-[(1-hydroxycyclohexyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 119130378
4-(furan-2-carbonyl)-N'-methyl-N-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]piperazine-1-carboximidamide
CID 111169022
N-cyclobutyl-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 119153283
N-(2-cyclohexyl-2-hydroxyethyl)-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 119130501
4-(furan-2-carbonyl)-N'-methyl-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111166188
N-[2-[benzyl(methyl)amino]ethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111167108
2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-methylacetamide
CID 119130465
4-(furan-2-carbonyl)-N-[2-(furan-2-yl)ethyl]-N'-methylpiperazine-1-carboximidamide
CID 111168515
4-(furan-2-carbonyl)-N'-methyl-N-(3-methylbutyl)piperazine-1-carboximidamide
CID 111168423
N-butyl-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111166854
N-(3-cyclohexyloxypropyl)-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 111166877
4-(furan-2-carbonyl)-N-[2-(furan-2-yl)ethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111168514

Frequently Asked Questions

What is the IUPAC name of N-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide?
The IUPAC name of N-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide (CID 111167099) is N-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide.
What is the SMILES notation for N-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide?
The canonical SMILES for N-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide is C/N=C(/NCC1(N(C)C)CCCC(C)C1)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of N-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide?
The InChIKey is IZYXPQDAPCPQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O2/c1-17-7-5-9-21(15-17,24(3)4)16-23-20(22-2)26-12-10-25(11-13-26)19(27)18-8-6-14-28-18/h6,8,14,17H,5,7,9-13,15-16H2,1-4H3,(H,22,23).
What are the key properties of N-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide?
N-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide has a molecular weight of 389.54 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 111167099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).