1,2,3-tris(cyclopenta-2,4-dien-1-ylmethyl)guanidine

C19H23N3 — CID 101487295

IUPAC1,2,3-tris(cyclopenta-2,4-dien-1-ylmethyl)guanidine
SMILESC1=CC(CN=C(NCC2C=CC=C2)NCC2C=CC=C2)C=C1
InChIInChI=1S/C19H23N3/c1-2-8-16(7-1)13-20-19(21-14-17-9-3-4-10-17)22-15-18-11-5-6-12-18/h1-12,16-18H,13-15H2,(H2,20,21,22)
InChIKeySHXZCGSQLBLURV-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.75
Rot. Bonds6

About 1,2,3-tris(cyclopenta-2,4-dien-1-ylmethyl)guanidine

1,2,3-tris(cyclopenta-2,4-dien-1-ylmethyl)guanidine (PubChem CID 101487295) has the molecular formula C19H23N3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 1,2,3-tris(cyclopenta-2,4-dien-1-ylmethyl)guanidine.

Molecular Properties

Compound Name1,2,3-tris(cyclopenta-2,4-dien-1-ylmethyl)guanidine
PubChem CID101487295
Molecular FormulaC19H23N3
Molecular Weight293.41 g/mol
Exact Mass293.19
IUPAC Name1,2,3-tris(cyclopenta-2,4-dien-1-ylmethyl)guanidine
SMILESC1=CC(CN=C(NCC2C=CC=C2)NCC2C=CC=C2)C=C1
InChIInChI=1S/C19H23N3/c1-2-8-16(7-1)13-20-19(21-14-17-9-3-4-10-17)22-15-18-11-5-6-12-18/h1-12,16-18H,13-15H2,(H2,20,21,22)
InChIKeySHXZCGSQLBLURV-UHFFFAOYSA-N
XLogP2.75
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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

1,3-Di(cyclopenta-2,4-dien-1-yl)-2-(cyclopenta-2,4-dien-1-ylmethyl)guanidine
CID 101432266
1-ethyl-2-(2-methylpropyl)-3-[(E)-pent-3-enyl]guanidine;hydroiodide
CID 111587732
1-ethyl-2-(2-methylpropyl)-3-[(E)-pent-3-enyl]guanidine
CID 111587733
2-(2-methylpropyl)-1-[(E)-pent-3-enyl]guanidine
CID 115679576

Frequently Asked Questions

What is the IUPAC name of 1,2,3-tris(cyclopenta-2,4-dien-1-ylmethyl)guanidine?
The IUPAC name of 1,2,3-tris(cyclopenta-2,4-dien-1-ylmethyl)guanidine (CID 101487295) is 1,2,3-tris(cyclopenta-2,4-dien-1-ylmethyl)guanidine.
What is the SMILES notation for 1,2,3-tris(cyclopenta-2,4-dien-1-ylmethyl)guanidine?
The canonical SMILES for 1,2,3-tris(cyclopenta-2,4-dien-1-ylmethyl)guanidine is C1=CC(CN=C(NCC2C=CC=C2)NCC2C=CC=C2)C=C1.
What is the InChIKey of 1,2,3-tris(cyclopenta-2,4-dien-1-ylmethyl)guanidine?
The InChIKey is SHXZCGSQLBLURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3/c1-2-8-16(7-1)13-20-19(21-14-17-9-3-4-10-17)22-15-18-11-5-6-12-18/h1-12,16-18H,13-15H2,(H2,20,21,22).
What are the key properties of 1,2,3-tris(cyclopenta-2,4-dien-1-ylmethyl)guanidine?
1,2,3-tris(cyclopenta-2,4-dien-1-ylmethyl)guanidine has a molecular weight of 293.41 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-tris(cyclopenta-2,4-dien-1-ylmethyl)guanidine is sourced from PubChem (CID 101487295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).