3-methyl-N-[3-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]propyl]furan-2-carboxamide

C20H35N5O3 — CID 111775874

IUPAC3-methyl-N-[3-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]propyl]furan-2-carboxamide
SMILESC/N=C(\NCCCNC(=O)c1occc1C)NCC1CN(CC(C)C)CCO1
InChIInChI=1S/C20H35N5O3/c1-15(2)13-25-9-11-27-17(14-25)12-24-20(21-4)23-8-5-7-22-19(26)18-16(3)6-10-28-18/h6,10,15,17H,5,7-9,11-14H2,1-4H3,(H,22,26)(H2,21,23,24)
InChIKeyRKLWLFXQFPORDL-UHFFFAOYSA-N
MW393.53 g/mol
LogP1.23
Rot. Bonds9

About 3-methyl-N-[3-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]propyl]furan-2-carboxamide

3-methyl-N-[3-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]propyl]furan-2-carboxamide (PubChem CID 111775874) has the molecular formula C20H35N5O3 and a molecular weight of 393.53 g/mol. Its IUPAC name is 3-methyl-N-[3-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]propyl]furan-2-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[3-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]propyl]furan-2-carboxamide
PubChem CID111775874
Molecular FormulaC20H35N5O3
Molecular Weight393.53 g/mol
Exact Mass393.27
IUPAC Name3-methyl-N-[3-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]propyl]furan-2-carboxamide
SMILESC/N=C(\NCCCNC(=O)c1occc1C)NCC1CN(CC(C)C)CCO1
InChIInChI=1S/C20H35N5O3/c1-15(2)13-25-9-11-27-17(14-25)12-24-20(21-4)23-8-5-7-22-19(26)18-16(3)6-10-28-18/h6,10,15,17H,5,7-9,11-14H2,1-4H3,(H,22,26)(H2,21,23,24)
InChIKeyRKLWLFXQFPORDL-UHFFFAOYSA-N
XLogP1.23
TPSA91.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(4-methylpentyl)-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369605
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111355641
N-[2-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111369526
1-[3-(azepan-1-yl)propyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111324994
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111196775
methyl 3-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111368840
1-(2-ethylsulfonylethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369441
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111362478
3-methyl-N-[3-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]furan-2-carboxamide
CID 111776274
1-[4-(4-fluorophenoxy)butyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111368386
2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 111369020
1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111578310

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]propyl]furan-2-carboxamide?
The IUPAC name of 3-methyl-N-[3-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]propyl]furan-2-carboxamide (CID 111775874) is 3-methyl-N-[3-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]propyl]furan-2-carboxamide.
What is the SMILES notation for 3-methyl-N-[3-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]propyl]furan-2-carboxamide?
The canonical SMILES for 3-methyl-N-[3-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]propyl]furan-2-carboxamide is C/N=C(\NCCCNC(=O)c1occc1C)NCC1CN(CC(C)C)CCO1.
What is the InChIKey of 3-methyl-N-[3-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]propyl]furan-2-carboxamide?
The InChIKey is RKLWLFXQFPORDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O3/c1-15(2)13-25-9-11-27-17(14-25)12-24-20(21-4)23-8-5-7-22-19(26)18-16(3)6-10-28-18/h6,10,15,17H,5,7-9,11-14H2,1-4H3,(H,22,26)(H2,21,23,24).
What are the key properties of 3-methyl-N-[3-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]propyl]furan-2-carboxamide?
3-methyl-N-[3-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]propyl]furan-2-carboxamide has a molecular weight of 393.53 g/mol, XLogP of 1.23, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]propyl]furan-2-carboxamide is sourced from PubChem (CID 111775874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).