7-(1-cyclohexylethenyl)-3-pentan-3-yl-3,4-dihydrocyclohepta[b]pyrrole

C22H31N — CID 156811290

IUPAC7-(1-cyclohexylethenyl)-3-pentan-3-yl-3,4-dihydrocyclohepta[b]pyrrole
SMILESC=C(C1=CC2=C(CC=C1)C(C(CC)CC)C=N2)C1CCCCC1
InChIInChI=1S/C22H31N/c1-4-17(5-2)21-15-23-22-14-19(12-9-13-20(21)22)16(3)18-10-7-6-8-11-18/h9,12,14-15,17-18,21H,3-8,10-11,13H2,1-2H3
InChIKeyHUOJGDWZLFXBAB-UHFFFAOYSA-N
MW309.50 g/mol
LogP6.40
Rot. Bonds5

About 7-(1-cyclohexylethenyl)-3-pentan-3-yl-3,4-dihydrocyclohepta[b]pyrrole

7-(1-cyclohexylethenyl)-3-pentan-3-yl-3,4-dihydrocyclohepta[b]pyrrole (PubChem CID 156811290) has the molecular formula C22H31N and a molecular weight of 309.50 g/mol. Its IUPAC name is 7-(1-cyclohexylethenyl)-3-pentan-3-yl-3,4-dihydrocyclohepta[b]pyrrole.

Molecular Properties

Compound Name7-(1-cyclohexylethenyl)-3-pentan-3-yl-3,4-dihydrocyclohepta[b]pyrrole
PubChem CID156811290
Molecular FormulaC22H31N
Molecular Weight309.50 g/mol
Exact Mass309.25
IUPAC Name7-(1-cyclohexylethenyl)-3-pentan-3-yl-3,4-dihydrocyclohepta[b]pyrrole
SMILESC=C(C1=CC2=C(CC=C1)C(C(CC)CC)C=N2)C1CCCCC1
InChIInChI=1S/C22H31N/c1-4-17(5-2)21-15-23-22-14-19(12-9-13-20(21)22)16(3)18-10-7-6-8-11-18/h9,12,14-15,17-18,21H,3-8,10-11,13H2,1-2H3
InChIKeyHUOJGDWZLFXBAB-UHFFFAOYSA-N
XLogP6.40
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.50
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-Methyl-7-[4-(trifluoromethyl)cyclohexylidene]-3,4-dihydroazepine
CID 123320115
6-[(Z)-but-1-enyl]-4-ethyl-3-[(3Z,5Z)-hepta-3,5-dien-2-yl]-3,4-dihydropyridine
CID 118616845
8-hexyl-2,9-dimethyl-9,9a-dihydro-3H-2-benzazepin-2-ium
CID 123307918
N-(4-ethyl-2-methylcyclohexa-1,5-dien-1-yl)butan-1-imine
CID 124013525
N-[(4S)-5,7-dimethyl-4-propan-2-ylcyclohepta-1,6-dien-1-yl]-2-methylpropan-1-imine
CID 129230189
5-Methyl-3,4,5,6-tetrahydroquinoline
CID 132094445
(12E)-2-azatetracyclo[12.9.0.04,9.017,23]tricosa-1(14),2,6,8,12,17(23),21-heptaen-19-yne
CID 139323058
6-[5-[(10Z)-4-ethylcycloundeca-2,10-dien-1-yl]hexa-1,5-dien-2-yl]-5-methyl-3,4-dihydropyridine
CID 139563387
3,8-dimethyl-6,7,8,9-tetrahydro-3H-1-benzazepine
CID 141815182
4-[(Z)-6-cyclohexylhex-3-enyl]-3-methyl-3H-pyrrole
CID 141854744
4-[(E)-6-cyclohexylhex-3-enyl]-3H-pyrrole;ethane
CID 141854751
8-methyl-3-propyl-4,5,8,9-tetrahydro-3H-1-benzazepine
CID 142053671

Frequently Asked Questions

What is the IUPAC name of 7-(1-cyclohexylethenyl)-3-pentan-3-yl-3,4-dihydrocyclohepta[b]pyrrole?
The IUPAC name of 7-(1-cyclohexylethenyl)-3-pentan-3-yl-3,4-dihydrocyclohepta[b]pyrrole (CID 156811290) is 7-(1-cyclohexylethenyl)-3-pentan-3-yl-3,4-dihydrocyclohepta[b]pyrrole.
What is the SMILES notation for 7-(1-cyclohexylethenyl)-3-pentan-3-yl-3,4-dihydrocyclohepta[b]pyrrole?
The canonical SMILES for 7-(1-cyclohexylethenyl)-3-pentan-3-yl-3,4-dihydrocyclohepta[b]pyrrole is C=C(C1=CC2=C(CC=C1)C(C(CC)CC)C=N2)C1CCCCC1.
What is the InChIKey of 7-(1-cyclohexylethenyl)-3-pentan-3-yl-3,4-dihydrocyclohepta[b]pyrrole?
The InChIKey is HUOJGDWZLFXBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N/c1-4-17(5-2)21-15-23-22-14-19(12-9-13-20(21)22)16(3)18-10-7-6-8-11-18/h9,12,14-15,17-18,21H,3-8,10-11,13H2,1-2H3.
What are the key properties of 7-(1-cyclohexylethenyl)-3-pentan-3-yl-3,4-dihydrocyclohepta[b]pyrrole?
7-(1-cyclohexylethenyl)-3-pentan-3-yl-3,4-dihydrocyclohepta[b]pyrrole has a molecular weight of 309.50 g/mol, XLogP of 6.40, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-cyclohexylethenyl)-3-pentan-3-yl-3,4-dihydrocyclohepta[b]pyrrole is sourced from PubChem (CID 156811290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).