3-[(1-hydroxycyclobutyl)methyl]-1,2-dimethyl-1-(1H-pyrrol-2-ylmethyl)guanidine

C13H22N4O — CID 119155989

IUPAC3-[(1-hydroxycyclobutyl)methyl]-1,2-dimethyl-1-(1H-pyrrol-2-ylmethyl)guanidine
SMILESC/N=C(\NCC1(O)CCC1)N(C)Cc1ccc[nH]1
InChIInChI=1S/C13H22N4O/c1-14-12(16-10-13(18)6-4-7-13)17(2)9-11-5-3-8-15-11/h3,5,8,15,18H,4,6-7,9-10H2,1-2H3,(H,14,16)
InChIKeyJUNDFOOBIIOZJP-UHFFFAOYSA-N
MW250.35 g/mol
LogP0.94
Rot. Bonds4

About 3-[(1-hydroxycyclobutyl)methyl]-1,2-dimethyl-1-(1H-pyrrol-2-ylmethyl)guanidine

3-[(1-hydroxycyclobutyl)methyl]-1,2-dimethyl-1-(1H-pyrrol-2-ylmethyl)guanidine (PubChem CID 119155989) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 3-[(1-hydroxycyclobutyl)methyl]-1,2-dimethyl-1-(1H-pyrrol-2-ylmethyl)guanidine.

Molecular Properties

Compound Name3-[(1-hydroxycyclobutyl)methyl]-1,2-dimethyl-1-(1H-pyrrol-2-ylmethyl)guanidine
PubChem CID119155989
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name3-[(1-hydroxycyclobutyl)methyl]-1,2-dimethyl-1-(1H-pyrrol-2-ylmethyl)guanidine
SMILESC/N=C(\NCC1(O)CCC1)N(C)Cc1ccc[nH]1
InChIInChI=1S/C13H22N4O/c1-14-12(16-10-13(18)6-4-7-13)17(2)9-11-5-3-8-15-11/h3,5,8,15,18H,4,6-7,9-10H2,1-2H3,(H,14,16)
InChIKeyJUNDFOOBIIOZJP-UHFFFAOYSA-N
XLogP0.94
TPSA63.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-hydroxycyclobutyl)methyl]-1,2-dimethyl-1-(1H-pyrrol-2-ylmethyl)guanidine?
The IUPAC name of 3-[(1-hydroxycyclobutyl)methyl]-1,2-dimethyl-1-(1H-pyrrol-2-ylmethyl)guanidine (CID 119155989) is 3-[(1-hydroxycyclobutyl)methyl]-1,2-dimethyl-1-(1H-pyrrol-2-ylmethyl)guanidine.
What is the SMILES notation for 3-[(1-hydroxycyclobutyl)methyl]-1,2-dimethyl-1-(1H-pyrrol-2-ylmethyl)guanidine?
The canonical SMILES for 3-[(1-hydroxycyclobutyl)methyl]-1,2-dimethyl-1-(1H-pyrrol-2-ylmethyl)guanidine is C/N=C(\NCC1(O)CCC1)N(C)Cc1ccc[nH]1.
What is the InChIKey of 3-[(1-hydroxycyclobutyl)methyl]-1,2-dimethyl-1-(1H-pyrrol-2-ylmethyl)guanidine?
The InChIKey is JUNDFOOBIIOZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c1-14-12(16-10-13(18)6-4-7-13)17(2)9-11-5-3-8-15-11/h3,5,8,15,18H,4,6-7,9-10H2,1-2H3,(H,14,16).
What are the key properties of 3-[(1-hydroxycyclobutyl)methyl]-1,2-dimethyl-1-(1H-pyrrol-2-ylmethyl)guanidine?
3-[(1-hydroxycyclobutyl)methyl]-1,2-dimethyl-1-(1H-pyrrol-2-ylmethyl)guanidine has a molecular weight of 250.35 g/mol, XLogP of 0.94, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-hydroxycyclobutyl)methyl]-1,2-dimethyl-1-(1H-pyrrol-2-ylmethyl)guanidine is sourced from PubChem (CID 119155989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).