N-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide

C21H27N5O3 — CID 111166723

IUPACN-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(OCC2CC2)nc1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C21H27N5O3/c1-22-21(24-14-17-6-7-19(23-13-17)29-15-16-4-5-16)26-10-8-25(9-11-26)20(27)18-3-2-12-28-18/h2-3,6-7,12-13,16H,4-5,8-11,14-15H2,1H3,(H,22,24)
InChIKeyZMGPLUONHIQLMO-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.00
Rot. Bonds6

About N-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide

N-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide (PubChem CID 111166723) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is N-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
PubChem CID111166723
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC NameN-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(OCC2CC2)nc1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C21H27N5O3/c1-22-21(24-14-17-6-7-19(23-13-17)29-15-16-4-5-16)26-10-8-25(9-11-26)20(27)18-3-2-12-28-18/h2-3,6-7,12-13,16H,4-5,8-11,14-15H2,1H3,(H,22,24)
InChIKeyZMGPLUONHIQLMO-UHFFFAOYSA-N
XLogP2.00
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 111168857
4-(furan-2-carbonyl)-N'-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111168792
N-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111132859
N-[(2S)-1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 52506923
4-(furan-2-carbonyl)-N'-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazine-1-carboximidamide
CID 111167133
4-(furan-2-carbonyl)-N'-methyl-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111166998
4-(furan-2-carbonyl)-N'-methyl-N-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111166990
4-(furan-2-carbonyl)-N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide
CID 111168898
methyl 1-[N-[(6-methoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111252237
N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 111168861
4-(furan-2-carbonyl)-N-[(3-methoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111168092
N-(2,3-dihydro-1H-inden-5-ylmethyl)-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111166772

Frequently Asked Questions

What is the IUPAC name of N-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide?
The IUPAC name of N-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide (CID 111166723) is N-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide.
What is the SMILES notation for N-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide?
The canonical SMILES for N-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide is C/N=C(\NCc1ccc(OCC2CC2)nc1)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of N-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide?
The InChIKey is ZMGPLUONHIQLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-22-21(24-14-17-6-7-19(23-13-17)29-15-16-4-5-16)26-10-8-25(9-11-26)20(27)18-3-2-12-28-18/h2-3,6-7,12-13,16H,4-5,8-11,14-15H2,1H3,(H,22,24).
What are the key properties of N-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide?
N-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide has a molecular weight of 397.48 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 111166723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).