1-(2,3-dihydro-1H-inden-4-yl)-1-ethyl-3-(3-ethylphenyl)-3-propan-2-ylguanidine

C23H31N3 — CID 10269294

IUPAC1-(2,3-dihydro-1H-inden-4-yl)-1-ethyl-3-(3-ethylphenyl)-3-propan-2-ylguanidine
SMILES[H]/N=C(/N(CC)c1cccc2c1CCC2)N(c1cccc(CC)c1)C(C)C
InChIInChI=1S/C23H31N3/c1-5-18-10-7-13-20(16-18)26(17(3)4)23(24)25(6-2)22-15-9-12-19-11-8-14-21(19)22/h7,9-10,12-13,15-17,24H,5-6,8,11,14H2,1-4H3/b24-23-
InChIKeyLZWBSAASWUJIEE-VHXPQNKSSA-N
MW349.52 g/mol
LogP5.41
Rot. Bonds5

About 1-(2,3-dihydro-1H-inden-4-yl)-1-ethyl-3-(3-ethylphenyl)-3-propan-2-ylguanidine

1-(2,3-dihydro-1H-inden-4-yl)-1-ethyl-3-(3-ethylphenyl)-3-propan-2-ylguanidine (PubChem CID 10269294) has the molecular formula C23H31N3 and a molecular weight of 349.52 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-4-yl)-1-ethyl-3-(3-ethylphenyl)-3-propan-2-ylguanidine.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-4-yl)-1-ethyl-3-(3-ethylphenyl)-3-propan-2-ylguanidine
PubChem CID10269294
Molecular FormulaC23H31N3
Molecular Weight349.52 g/mol
Exact Mass349.25
IUPAC Name1-(2,3-dihydro-1H-inden-4-yl)-1-ethyl-3-(3-ethylphenyl)-3-propan-2-ylguanidine
SMILES[H]/N=C(/N(CC)c1cccc2c1CCC2)N(c1cccc(CC)c1)C(C)C
InChIInChI=1S/C23H31N3/c1-5-18-10-7-13-20(16-18)26(17(3)4)23(24)25(6-2)22-15-9-12-19-11-8-14-21(19)22/h7,9-10,12-13,15-17,24H,5-6,8,11,14H2,1-4H3/b24-23-
InChIKeyLZWBSAASWUJIEE-VHXPQNKSSA-N
XLogP5.41
TPSA30.33 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.52
LogP ≤ 55.41
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-(2,3-dihydro-1H-inden-4-yl)-1-ethyl-3-(3-ethylphenyl)-3-propan-2-ylguanidine?
The IUPAC name of 1-(2,3-dihydro-1H-inden-4-yl)-1-ethyl-3-(3-ethylphenyl)-3-propan-2-ylguanidine (CID 10269294) is 1-(2,3-dihydro-1H-inden-4-yl)-1-ethyl-3-(3-ethylphenyl)-3-propan-2-ylguanidine.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-4-yl)-1-ethyl-3-(3-ethylphenyl)-3-propan-2-ylguanidine?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-4-yl)-1-ethyl-3-(3-ethylphenyl)-3-propan-2-ylguanidine is [H]/N=C(/N(CC)c1cccc2c1CCC2)N(c1cccc(CC)c1)C(C)C.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-4-yl)-1-ethyl-3-(3-ethylphenyl)-3-propan-2-ylguanidine?
The InChIKey is LZWBSAASWUJIEE-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H31N3/c1-5-18-10-7-13-20(16-18)26(17(3)4)23(24)25(6-2)22-15-9-12-19-11-8-14-21(19)22/h7,9-10,12-13,15-17,24H,5-6,8,11,14H2,1-4H3/b24-23-.
What are the key properties of 1-(2,3-dihydro-1H-inden-4-yl)-1-ethyl-3-(3-ethylphenyl)-3-propan-2-ylguanidine?
1-(2,3-dihydro-1H-inden-4-yl)-1-ethyl-3-(3-ethylphenyl)-3-propan-2-ylguanidine has a molecular weight of 349.52 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-4-yl)-1-ethyl-3-(3-ethylphenyl)-3-propan-2-ylguanidine is sourced from PubChem (CID 10269294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).