1-(4-butan-2-ylphenyl)-2-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]guanidine

C19H32N4O — CID 111099212

IUPAC1-(4-butan-2-ylphenyl)-2-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]guanidine
SMILESCCC(C)c1ccc(N/C(N)=N/CCN(CCOC)C2CC2)cc1
InChIInChI=1S/C19H32N4O/c1-4-15(2)16-5-7-17(8-6-16)22-19(20)21-11-12-23(13-14-24-3)18-9-10-18/h5-8,15,18H,4,9-14H2,1-3H3,(H3,20,21,22)
InChIKeyIGSSMIPTDUVNBU-UHFFFAOYSA-N
MW332.49 g/mol
LogP3.04
Rot. Bonds10

About 1-(4-butan-2-ylphenyl)-2-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]guanidine

1-(4-butan-2-ylphenyl)-2-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]guanidine (PubChem CID 111099212) has the molecular formula C19H32N4O and a molecular weight of 332.49 g/mol. Its IUPAC name is 1-(4-butan-2-ylphenyl)-2-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]guanidine.

Molecular Properties

Compound Name1-(4-butan-2-ylphenyl)-2-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]guanidine
PubChem CID111099212
Molecular FormulaC19H32N4O
Molecular Weight332.49 g/mol
Exact Mass332.26
IUPAC Name1-(4-butan-2-ylphenyl)-2-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]guanidine
SMILESCCC(C)c1ccc(N/C(N)=N/CCN(CCOC)C2CC2)cc1
InChIInChI=1S/C19H32N4O/c1-4-15(2)16-5-7-17(8-6-16)22-19(20)21-11-12-23(13-14-24-3)18-9-10-18/h5-8,15,18H,4,9-14H2,1-3H3,(H3,20,21,22)
InChIKeyIGSSMIPTDUVNBU-UHFFFAOYSA-N
XLogP3.04
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1-(4-butan-2-ylphenyl)-2-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]guanidine?
The IUPAC name of 1-(4-butan-2-ylphenyl)-2-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]guanidine (CID 111099212) is 1-(4-butan-2-ylphenyl)-2-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]guanidine.
What is the SMILES notation for 1-(4-butan-2-ylphenyl)-2-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]guanidine?
The canonical SMILES for 1-(4-butan-2-ylphenyl)-2-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]guanidine is CCC(C)c1ccc(N/C(N)=N/CCN(CCOC)C2CC2)cc1.
What is the InChIKey of 1-(4-butan-2-ylphenyl)-2-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]guanidine?
The InChIKey is IGSSMIPTDUVNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O/c1-4-15(2)16-5-7-17(8-6-16)22-19(20)21-11-12-23(13-14-24-3)18-9-10-18/h5-8,15,18H,4,9-14H2,1-3H3,(H3,20,21,22).
What are the key properties of 1-(4-butan-2-ylphenyl)-2-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]guanidine?
1-(4-butan-2-ylphenyl)-2-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]guanidine has a molecular weight of 332.49 g/mol, XLogP of 3.04, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-ylphenyl)-2-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]guanidine is sourced from PubChem (CID 111099212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).