1-(2,4a-dihydro-1H-benzo[7]annulen-6-yl)-2,3-dicyclohexylguanidine

C24H35N3 — CID 123185498

IUPAC1-(2,4a-dihydro-1H-benzo[7]annulen-6-yl)-2,3-dicyclohexylguanidine
SMILESC1=CC(N/C(=N/C2CCCCC2)NC2CCCCC2)=CC2C=CCCC2=C1
InChIInChI=1S/C24H35N3/c1-3-13-21(14-4-1)25-24(26-22-15-5-2-6-16-22)27-23-17-9-12-19-10-7-8-11-20(19)18-23/h8-9,11-12,17-18,20-22H,1-7,10,13-16H2,(H2,25,26,27)
InChIKeyKAZLFIUFEMWURS-UHFFFAOYSA-N
MW365.57 g/mol
LogP5.53
Rot. Bonds3

About 1-(2,4a-dihydro-1H-benzo[7]annulen-6-yl)-2,3-dicyclohexylguanidine

1-(2,4a-dihydro-1H-benzo[7]annulen-6-yl)-2,3-dicyclohexylguanidine (PubChem CID 123185498) has the molecular formula C24H35N3 and a molecular weight of 365.57 g/mol. Its IUPAC name is 1-(2,4a-dihydro-1H-benzo[7]annulen-6-yl)-2,3-dicyclohexylguanidine.

Molecular Properties

Compound Name1-(2,4a-dihydro-1H-benzo[7]annulen-6-yl)-2,3-dicyclohexylguanidine
PubChem CID123185498
Molecular FormulaC24H35N3
Molecular Weight365.57 g/mol
Exact Mass365.28
IUPAC Name1-(2,4a-dihydro-1H-benzo[7]annulen-6-yl)-2,3-dicyclohexylguanidine
SMILESC1=CC(N/C(=N/C2CCCCC2)NC2CCCCC2)=CC2C=CCCC2=C1
InChIInChI=1S/C24H35N3/c1-3-13-21(14-4-1)25-24(26-22-15-5-2-6-16-22)27-23-17-9-12-19-10-7-8-11-20(19)18-23/h8-9,11-12,17-18,20-22H,1-7,10,13-16H2,(H2,25,26,27)
InChIKeyKAZLFIUFEMWURS-UHFFFAOYSA-N
XLogP5.53
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.57
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-Cyclohexa-1,5-dien-1-yl-2,3-dicyclohexylguanidine
CID 123300544
1-Cyclohepta-1,3,6-trien-1-yl-2,3-dicyclohexylguanidine
CID 123994972
N-[[4-[[[6-[2-(cyclohexen-1-yl)ethylamino]-4-methyl-3,4-dihydro-1H-pyrimidin-2-ylidene]amino]methyl]cyclohexa-2,4-dien-1-yl]methyl]-N'-cyclohexylpropane-1,3-diamine
CID 143378522
1-(4-Aminocyclohex-2-en-1-yl)-2-[6-(4-methylcyclohex-3-en-1-yl)-1,2-dihydropyridin-2-yl]guanidine
CID 173890090

Frequently Asked Questions

What is the IUPAC name of 1-(2,4a-dihydro-1H-benzo[7]annulen-6-yl)-2,3-dicyclohexylguanidine?
The IUPAC name of 1-(2,4a-dihydro-1H-benzo[7]annulen-6-yl)-2,3-dicyclohexylguanidine (CID 123185498) is 1-(2,4a-dihydro-1H-benzo[7]annulen-6-yl)-2,3-dicyclohexylguanidine.
What is the SMILES notation for 1-(2,4a-dihydro-1H-benzo[7]annulen-6-yl)-2,3-dicyclohexylguanidine?
The canonical SMILES for 1-(2,4a-dihydro-1H-benzo[7]annulen-6-yl)-2,3-dicyclohexylguanidine is C1=CC(N/C(=N/C2CCCCC2)NC2CCCCC2)=CC2C=CCCC2=C1.
What is the InChIKey of 1-(2,4a-dihydro-1H-benzo[7]annulen-6-yl)-2,3-dicyclohexylguanidine?
The InChIKey is KAZLFIUFEMWURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3/c1-3-13-21(14-4-1)25-24(26-22-15-5-2-6-16-22)27-23-17-9-12-19-10-7-8-11-20(19)18-23/h8-9,11-12,17-18,20-22H,1-7,10,13-16H2,(H2,25,26,27).
What are the key properties of 1-(2,4a-dihydro-1H-benzo[7]annulen-6-yl)-2,3-dicyclohexylguanidine?
1-(2,4a-dihydro-1H-benzo[7]annulen-6-yl)-2,3-dicyclohexylguanidine has a molecular weight of 365.57 g/mol, XLogP of 5.53, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4a-dihydro-1H-benzo[7]annulen-6-yl)-2,3-dicyclohexylguanidine is sourced from PubChem (CID 123185498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).