1-(3-oxopropyl)-1,2-bis(2-propan-2-ylphenyl)guanidine

C22H29N3O — CID 175119125

IUPAC1-(3-oxopropyl)-1,2-bis(2-propan-2-ylphenyl)guanidine
SMILESCC(C)c1ccccc1/N=C(\N)N(CCC=O)c1ccccc1C(C)C
InChIInChI=1S/C22H29N3O/c1-16(2)18-10-5-7-12-20(18)24-22(23)25(14-9-15-26)21-13-8-6-11-19(21)17(3)4/h5-8,10-13,15-17H,9,14H2,1-4H3,(H2,23,24)
InChIKeyCYNKHMGJLQTQQK-UHFFFAOYSA-N
MW351.49 g/mol
LogP4.98
Rot. Bonds7

About 1-(3-oxopropyl)-1,2-bis(2-propan-2-ylphenyl)guanidine

1-(3-oxopropyl)-1,2-bis(2-propan-2-ylphenyl)guanidine (PubChem CID 175119125) has the molecular formula C22H29N3O and a molecular weight of 351.49 g/mol. Its IUPAC name is 1-(3-oxopropyl)-1,2-bis(2-propan-2-ylphenyl)guanidine.

Molecular Properties

Compound Name1-(3-oxopropyl)-1,2-bis(2-propan-2-ylphenyl)guanidine
PubChem CID175119125
Molecular FormulaC22H29N3O
Molecular Weight351.49 g/mol
Exact Mass351.23
IUPAC Name1-(3-oxopropyl)-1,2-bis(2-propan-2-ylphenyl)guanidine
SMILESCC(C)c1ccccc1/N=C(\N)N(CCC=O)c1ccccc1C(C)C
InChIInChI=1S/C22H29N3O/c1-16(2)18-10-5-7-12-20(18)24-22(23)25(14-9-15-26)21-13-8-6-11-19(21)17(3)4/h5-8,10-13,15-17H,9,14H2,1-4H3,(H2,23,24)
InChIKeyCYNKHMGJLQTQQK-UHFFFAOYSA-N
XLogP4.98
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-(3-oxopropyl)-1,2-bis(2-propan-2-ylphenyl)guanidine?
The IUPAC name of 1-(3-oxopropyl)-1,2-bis(2-propan-2-ylphenyl)guanidine (CID 175119125) is 1-(3-oxopropyl)-1,2-bis(2-propan-2-ylphenyl)guanidine.
What is the SMILES notation for 1-(3-oxopropyl)-1,2-bis(2-propan-2-ylphenyl)guanidine?
The canonical SMILES for 1-(3-oxopropyl)-1,2-bis(2-propan-2-ylphenyl)guanidine is CC(C)c1ccccc1/N=C(\N)N(CCC=O)c1ccccc1C(C)C.
What is the InChIKey of 1-(3-oxopropyl)-1,2-bis(2-propan-2-ylphenyl)guanidine?
The InChIKey is CYNKHMGJLQTQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O/c1-16(2)18-10-5-7-12-20(18)24-22(23)25(14-9-15-26)21-13-8-6-11-19(21)17(3)4/h5-8,10-13,15-17H,9,14H2,1-4H3,(H2,23,24).
What are the key properties of 1-(3-oxopropyl)-1,2-bis(2-propan-2-ylphenyl)guanidine?
1-(3-oxopropyl)-1,2-bis(2-propan-2-ylphenyl)guanidine has a molecular weight of 351.49 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-oxopropyl)-1,2-bis(2-propan-2-ylphenyl)guanidine is sourced from PubChem (CID 175119125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).