1-ethyl-1,3-bis(3-ethylphenyl)-3-propan-2-ylguanidine

C22H31N3 — CID 10290893

IUPAC1-ethyl-1,3-bis(3-ethylphenyl)-3-propan-2-ylguanidine
SMILES[H]/N=C(\N(CC)c1cccc(CC)c1)N(c1cccc(CC)c1)C(C)C
InChIInChI=1S/C22H31N3/c1-6-18-11-9-13-20(15-18)24(8-3)22(23)25(17(4)5)21-14-10-12-19(7-2)16-21/h9-17,23H,6-8H2,1-5H3/b23-22+
InChIKeyHWVPZLYOVLCXMI-GHVJWSGMSA-N
MW337.51 g/mol
LogP5.49
Rot. Bonds6

About 1-ethyl-1,3-bis(3-ethylphenyl)-3-propan-2-ylguanidine

1-ethyl-1,3-bis(3-ethylphenyl)-3-propan-2-ylguanidine (PubChem CID 10290893) has the molecular formula C22H31N3 and a molecular weight of 337.51 g/mol. Its IUPAC name is 1-ethyl-1,3-bis(3-ethylphenyl)-3-propan-2-ylguanidine.

Molecular Properties

Compound Name1-ethyl-1,3-bis(3-ethylphenyl)-3-propan-2-ylguanidine
PubChem CID10290893
Molecular FormulaC22H31N3
Molecular Weight337.51 g/mol
Exact Mass337.25
IUPAC Name1-ethyl-1,3-bis(3-ethylphenyl)-3-propan-2-ylguanidine
SMILES[H]/N=C(\N(CC)c1cccc(CC)c1)N(c1cccc(CC)c1)C(C)C
InChIInChI=1S/C22H31N3/c1-6-18-11-9-13-20(15-18)24(8-3)22(23)25(17(4)5)21-14-10-12-19(7-2)16-21/h9-17,23H,6-8H2,1-5H3/b23-22+
InChIKeyHWVPZLYOVLCXMI-GHVJWSGMSA-N
XLogP5.49
TPSA30.33 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.51
LogP ≤ 55.49
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1,3-bis(3-ethylphenyl)-3-propan-2-ylguanidine?
The IUPAC name of 1-ethyl-1,3-bis(3-ethylphenyl)-3-propan-2-ylguanidine (CID 10290893) is 1-ethyl-1,3-bis(3-ethylphenyl)-3-propan-2-ylguanidine.
What is the SMILES notation for 1-ethyl-1,3-bis(3-ethylphenyl)-3-propan-2-ylguanidine?
The canonical SMILES for 1-ethyl-1,3-bis(3-ethylphenyl)-3-propan-2-ylguanidine is [H]/N=C(\N(CC)c1cccc(CC)c1)N(c1cccc(CC)c1)C(C)C.
What is the InChIKey of 1-ethyl-1,3-bis(3-ethylphenyl)-3-propan-2-ylguanidine?
The InChIKey is HWVPZLYOVLCXMI-GHVJWSGMSA-N. The full InChI is InChI=1S/C22H31N3/c1-6-18-11-9-13-20(15-18)24(8-3)22(23)25(17(4)5)21-14-10-12-19(7-2)16-21/h9-17,23H,6-8H2,1-5H3/b23-22+.
What are the key properties of 1-ethyl-1,3-bis(3-ethylphenyl)-3-propan-2-ylguanidine?
1-ethyl-1,3-bis(3-ethylphenyl)-3-propan-2-ylguanidine has a molecular weight of 337.51 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1,3-bis(3-ethylphenyl)-3-propan-2-ylguanidine is sourced from PubChem (CID 10290893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).