2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine

C23H38N4O2 — CID 111930632

IUPAC2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine
SMILESC/N=C(/NCC1CCCOC1c1ccccc1)NCC(C(C)C)N1CCOCC1
InChIInChI=1S/C23H38N4O2/c1-18(2)21(27-11-14-28-15-12-27)17-26-23(24-3)25-16-20-10-7-13-29-22(20)19-8-5-4-6-9-19/h4-6,8-9,18,20-22H,7,10-17H2,1-3H3,(H2,24,25,26)
InChIKeyMMOLDVOFMOCSHT-UHFFFAOYSA-N
MW402.58 g/mol
LogP2.68
Rot. Bonds7

About 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine

2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine (PubChem CID 111930632) has the molecular formula C23H38N4O2 and a molecular weight of 402.58 g/mol. Its IUPAC name is 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine
PubChem CID111930632
Molecular FormulaC23H38N4O2
Molecular Weight402.58 g/mol
Exact Mass402.30
IUPAC Name2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine
SMILESC/N=C(/NCC1CCCOC1c1ccccc1)NCC(C(C)C)N1CCOCC1
InChIInChI=1S/C23H38N4O2/c1-18(2)21(27-11-14-28-15-12-27)17-26-23(24-3)25-16-20-10-7-13-29-22(20)19-8-5-4-6-9-19/h4-6,8-9,18,20-22H,7,10-17H2,1-3H3,(H2,24,25,26)
InChIKeyMMOLDVOFMOCSHT-UHFFFAOYSA-N
XLogP2.68
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 52.68
H-Bond Donors ≤ 52
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

2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine
CID 111284297
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111620702
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 109410468
N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111724066
2-methyl-1-(3-methylbutyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine
CID 110979391
2-methyl-1-[(2-phenyloxan-3-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111414950
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342370
1-(cyclopropylmethyl)-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111868560
1-tert-butyl-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine
CID 110967240
N'-methyl-3-morpholin-4-yl-N-[(2-phenyloxan-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111726608
2-methyl-1-pentyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111128238
1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine
CID 111935591

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine (CID 111930632) is 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine is C/N=C(/NCC1CCCOC1c1ccccc1)NCC(C(C)C)N1CCOCC1.
What is the InChIKey of 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine?
The InChIKey is MMOLDVOFMOCSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O2/c1-18(2)21(27-11-14-28-15-12-27)17-26-23(24-3)25-16-20-10-7-13-29-22(20)19-8-5-4-6-9-19/h4-6,8-9,18,20-22H,7,10-17H2,1-3H3,(H2,24,25,26).
What are the key properties of 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine?
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine has a molecular weight of 402.58 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine is sourced from PubChem (CID 111930632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).