1-(3-ethylphenyl)-3-(1H-inden-4-yl)-3-methyl-1-propan-2-ylguanidine

C22H27N3 — CID 18751759

IUPAC1-(3-ethylphenyl)-3-(1H-inden-4-yl)-3-methyl-1-propan-2-ylguanidine
SMILES[H]/N=C(\N(C)c1cccc2c1C=CC2)N(c1cccc(CC)c1)C(C)C
InChIInChI=1S/C22H27N3/c1-5-17-9-6-12-19(15-17)25(16(2)3)22(23)24(4)21-14-8-11-18-10-7-13-20(18)21/h6-9,11-16,23H,5,10H2,1-4H3/b23-22+
InChIKeyJTTUXPXDAAXRDU-GHVJWSGMSA-N
MW333.48 g/mol
LogP5.10
Rot. Bonds4

About 1-(3-ethylphenyl)-3-(1H-inden-4-yl)-3-methyl-1-propan-2-ylguanidine

1-(3-ethylphenyl)-3-(1H-inden-4-yl)-3-methyl-1-propan-2-ylguanidine (PubChem CID 18751759) has the molecular formula C22H27N3 and a molecular weight of 333.48 g/mol. Its IUPAC name is 1-(3-ethylphenyl)-3-(1H-inden-4-yl)-3-methyl-1-propan-2-ylguanidine.

Molecular Properties

Compound Name1-(3-ethylphenyl)-3-(1H-inden-4-yl)-3-methyl-1-propan-2-ylguanidine
PubChem CID18751759
Molecular FormulaC22H27N3
Molecular Weight333.48 g/mol
Exact Mass333.22
IUPAC Name1-(3-ethylphenyl)-3-(1H-inden-4-yl)-3-methyl-1-propan-2-ylguanidine
SMILES[H]/N=C(\N(C)c1cccc2c1C=CC2)N(c1cccc(CC)c1)C(C)C
InChIInChI=1S/C22H27N3/c1-5-17-9-6-12-19(15-17)25(16(2)3)22(23)24(4)21-14-8-11-18-10-7-13-20(18)21/h6-9,11-16,23H,5,10H2,1-4H3/b23-22+
InChIKeyJTTUXPXDAAXRDU-GHVJWSGMSA-N
XLogP5.10
TPSA30.33 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.48
LogP ≤ 55.10
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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Related Compounds

1-ethyl-1,3-bis(3-ethylphenyl)-3-propan-2-ylguanidine
CID 10290893
1-(2,3-dihydro-1H-inden-4-yl)-1-ethyl-3-(3-ethylphenyl)-3-propan-2-ylguanidine
CID 10269294
1-(2-bromo-5-ethylphenyl)-3-(3-ethylphenyl)-1,3-dimethylguanidine
CID 22625567
1-[2-(2-bromoethyl)phenyl]-3-(3-ethylphenyl)-1,3-dimethylguanidine
CID 54037139
1-(3-ethylphenyl)-1-methylguanidine
CID 19009787
N,3-diethyl-N-methylaniline
CID 131018542
1-(2-chloro-5-ethylsulfanylphenyl)-3-(3-ethylphenyl)-1,3-dimethylguanidine
CID 18751658
1-[2-bromo-5-(trifluoromethyl)phenyl]-3-(3-ethylphenyl)-1,3-dimethylguanidine
CID 22120129
N-(3-ethylphenyl)-N-methylbenzamide
CID 90124245
3-ethyl-N-propan-2-yl-N-(trifluoromethyl)aniline
CID 71635094
1-(5-ethyl-2-fluorophenyl)-1-(3-ethylphenyl)guanidine
CID 174396173
1-(2-bromo-5-ethylphenyl)-1-(3-ethylphenyl)guanidine
CID 22120098

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylphenyl)-3-(1H-inden-4-yl)-3-methyl-1-propan-2-ylguanidine?
The IUPAC name of 1-(3-ethylphenyl)-3-(1H-inden-4-yl)-3-methyl-1-propan-2-ylguanidine (CID 18751759) is 1-(3-ethylphenyl)-3-(1H-inden-4-yl)-3-methyl-1-propan-2-ylguanidine.
What is the SMILES notation for 1-(3-ethylphenyl)-3-(1H-inden-4-yl)-3-methyl-1-propan-2-ylguanidine?
The canonical SMILES for 1-(3-ethylphenyl)-3-(1H-inden-4-yl)-3-methyl-1-propan-2-ylguanidine is [H]/N=C(\N(C)c1cccc2c1C=CC2)N(c1cccc(CC)c1)C(C)C.
What is the InChIKey of 1-(3-ethylphenyl)-3-(1H-inden-4-yl)-3-methyl-1-propan-2-ylguanidine?
The InChIKey is JTTUXPXDAAXRDU-GHVJWSGMSA-N. The full InChI is InChI=1S/C22H27N3/c1-5-17-9-6-12-19(15-17)25(16(2)3)22(23)24(4)21-14-8-11-18-10-7-13-20(18)21/h6-9,11-16,23H,5,10H2,1-4H3/b23-22+.
What are the key properties of 1-(3-ethylphenyl)-3-(1H-inden-4-yl)-3-methyl-1-propan-2-ylguanidine?
1-(3-ethylphenyl)-3-(1H-inden-4-yl)-3-methyl-1-propan-2-ylguanidine has a molecular weight of 333.48 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylphenyl)-3-(1H-inden-4-yl)-3-methyl-1-propan-2-ylguanidine is sourced from PubChem (CID 18751759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).