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

C20H33N5O3 — CID 111166111

IUPAC4-(furan-2-carbonyl)-N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCC1CN(CC(C)C)CCO1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C20H33N5O3/c1-16(2)14-23-10-12-27-17(15-23)13-22-20(21-3)25-8-6-24(7-9-25)19(26)18-5-4-11-28-18/h4-5,11,16-17H,6-10,12-15H2,1-3H3,(H,21,22)
InChIKeyBHTMWBGPUBKNPE-UHFFFAOYSA-N
MW391.52 g/mol
LogP0.97
Rot. Bonds5

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

4-(furan-2-carbonyl)-N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]piperazine-1-carboximidamide (PubChem CID 111166111) has the molecular formula C20H33N5O3 and a molecular weight of 391.52 g/mol. Its IUPAC name is 4-(furan-2-carbonyl)-N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(furan-2-carbonyl)-N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]piperazine-1-carboximidamide
PubChem CID111166111
Molecular FormulaC20H33N5O3
Molecular Weight391.52 g/mol
Exact Mass391.26
IUPAC Name4-(furan-2-carbonyl)-N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCC1CN(CC(C)C)CCO1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C20H33N5O3/c1-16(2)14-23-10-12-27-17(15-23)13-22-20(21-3)25-8-6-24(7-9-25)19(26)18-5-4-11-28-18/h4-5,11,16-17H,6-10,12-15H2,1-3H3,(H,21,22)
InChIKeyBHTMWBGPUBKNPE-UHFFFAOYSA-N
XLogP0.97
TPSA73.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 50.97
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'-methyl-N-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]pyrrolidine-1-carboximidamide
CID 95571142
N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206612
4-(furan-2-carbonyl)-N'-methyl-N-(3-methylbutyl)piperazine-1-carboximidamide
CID 111168423
methyl 1-[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111253671
furan-2-yl-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 21026314
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111167010
4-(3-methoxyphenyl)-N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111290680
N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111525612
4-(furan-2-carbonyl)-N'-methyl-N-(2-morpholin-4-ylethyl)piperazine-1-carboximidamide
CID 119130385
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111355641
(2S)-2-(furan-2-yl)-N-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]pyrrolidine-1-carboxamide
CID 124778574
4-(furan-2-carbonyl)-N'-methyl-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide
CID 111167067

Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-carbonyl)-N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(furan-2-carbonyl)-N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]piperazine-1-carboximidamide (CID 111166111) is 4-(furan-2-carbonyl)-N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(furan-2-carbonyl)-N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(furan-2-carbonyl)-N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]piperazine-1-carboximidamide is C/N=C(\NCC1CN(CC(C)C)CCO1)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of 4-(furan-2-carbonyl)-N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]piperazine-1-carboximidamide?
The InChIKey is BHTMWBGPUBKNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O3/c1-16(2)14-23-10-12-27-17(15-23)13-22-20(21-3)25-8-6-24(7-9-25)19(26)18-5-4-11-28-18/h4-5,11,16-17H,6-10,12-15H2,1-3H3,(H,21,22).
What are the key properties of 4-(furan-2-carbonyl)-N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]piperazine-1-carboximidamide?
4-(furan-2-carbonyl)-N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]piperazine-1-carboximidamide has a molecular weight of 391.52 g/mol, XLogP of 0.97, 5 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-(2-methylpropyl)morpholin-2-yl]methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111166111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).