4-(furan-2-carbonyl)-N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide

C22H29N5O3 — CID 111168898

IUPAC4-(furan-2-carbonyl)-N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(N2CCOCC2)cc1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C22H29N5O3/c1-23-22(27-10-8-26(9-11-27)21(28)20-3-2-14-30-20)24-17-18-4-6-19(7-5-18)25-12-15-29-16-13-25/h2-7,14H,8-13,15-17H2,1H3,(H,23,24)
InChIKeyUWTUBTSZJCNOLC-UHFFFAOYSA-N
MW411.51 g/mol
LogP1.65
Rot. Bonds4

About 4-(furan-2-carbonyl)-N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide

4-(furan-2-carbonyl)-N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide (PubChem CID 111168898) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is 4-(furan-2-carbonyl)-N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(furan-2-carbonyl)-N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide
PubChem CID111168898
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name4-(furan-2-carbonyl)-N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(N2CCOCC2)cc1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C22H29N5O3/c1-23-22(27-10-8-26(9-11-27)21(28)20-3-2-14-30-20)24-17-18-4-6-19(7-5-18)25-12-15-29-16-13-25/h2-7,14H,8-13,15-17H2,1H3,(H,23,24)
InChIKeyUWTUBTSZJCNOLC-UHFFFAOYSA-N
XLogP1.65
TPSA73.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111167040
4-(furan-2-carbonyl)-N'-methyl-N-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111166990
4-(furan-2-carbonyl)-N'-methyl-N-(2-morpholin-4-ylethyl)piperazine-1-carboximidamide
CID 119130385
4-(furan-2-carbonyl)-N'-methyl-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111166998
N-(2,3-dihydro-1H-inden-5-ylmethyl)-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111166772
2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-methylacetamide
CID 119130465
methyl 1-[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254357
4-(furan-2-carbonyl)-N'-methyl-N-(naphthalen-1-ylmethyl)piperazine-1-carboximidamide
CID 111167773
4-(furan-2-carbonyl)-N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111167314
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
4-(furan-2-carbonyl)-N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]piperazine-1-carboximidamide
CID 111167001

Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-carbonyl)-N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(furan-2-carbonyl)-N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide (CID 111168898) is 4-(furan-2-carbonyl)-N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(furan-2-carbonyl)-N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(furan-2-carbonyl)-N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide is C/N=C(\NCc1ccc(N2CCOCC2)cc1)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of 4-(furan-2-carbonyl)-N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide?
The InChIKey is UWTUBTSZJCNOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-23-22(27-10-8-26(9-11-27)21(28)20-3-2-14-30-20)24-17-18-4-6-19(7-5-18)25-12-15-29-16-13-25/h2-7,14H,8-13,15-17H2,1H3,(H,23,24).
What are the key properties of 4-(furan-2-carbonyl)-N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide?
4-(furan-2-carbonyl)-N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide has a molecular weight of 411.51 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-carbonyl)-N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111168898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).