2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine

C19H38N4O2 — CID 111774872

IUPAC2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESC/N=C(\NCCCOCC1CCOCC1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C19H38N4O2/c1-16(2)23-10-5-18(6-11-23)22-19(20-3)21-9-4-12-25-15-17-7-13-24-14-8-17/h16-18H,4-15H2,1-3H3,(H2,20,21,22)
InChIKeyKQTGOOXROFECPW-UHFFFAOYSA-N
MW354.54 g/mol
LogP1.86
Rot. Bonds8

About 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine

2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine (PubChem CID 111774872) has the molecular formula C19H38N4O2 and a molecular weight of 354.54 g/mol. Its IUPAC name is 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
PubChem CID111774872
Molecular FormulaC19H38N4O2
Molecular Weight354.54 g/mol
Exact Mass354.30
IUPAC Name2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESC/N=C(\NCCCOCC1CCOCC1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C19H38N4O2/c1-16(2)23-10-5-18(6-11-23)22-19(20-3)21-9-4-12-25-15-17-7-13-24-14-8-17/h16-18H,4-15H2,1-3H3,(H2,20,21,22)
InChIKeyKQTGOOXROFECPW-UHFFFAOYSA-N
XLogP1.86
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.54
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-(3-ethoxypropyl)-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317829
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644393
2-methyl-1-(4-morpholin-4-ylbutyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318144
1-(2-butoxyethyl)-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317622
2-methyl-1-(5-methylhexan-2-yl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111773344
1-(5-methoxypentyl)-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111316831
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642768
2-methyl-1-(4-morpholin-4-ylbutyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644896
2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642764
1-[3-(4-methoxyphenoxy)propyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318730
2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644041
2-methyl-1-[2-(3-methylpiperidin-1-yl)propyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642914

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The IUPAC name of 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine (CID 111774872) is 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine.
What is the SMILES notation for 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The canonical SMILES for 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine is C/N=C(\NCCCOCC1CCOCC1)NC1CCN(C(C)C)CC1.
What is the InChIKey of 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The InChIKey is KQTGOOXROFECPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N4O2/c1-16(2)23-10-5-18(6-11-23)22-19(20-3)21-9-4-12-25-15-17-7-13-24-14-8-17/h16-18H,4-15H2,1-3H3,(H2,20,21,22).
What are the key properties of 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine has a molecular weight of 354.54 g/mol, XLogP of 1.86, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111774872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).