N,N'-dicyclohexyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide

C22H33N3 — CID 11702851

IUPACN,N'-dicyclohexyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESc1ccc2c(c1)CCN(/C(=N\C1CCCCC1)NC1CCCCC1)C2
InChIInChI=1S/C22H33N3/c1-3-11-20(12-4-1)23-22(24-21-13-5-2-6-14-21)25-16-15-18-9-7-8-10-19(18)17-25/h7-10,20-21H,1-6,11-17H2,(H,23,24)
InChIKeyHBQVNIUKCRGGRO-UHFFFAOYSA-N
MW339.53 g/mol
LogP4.66
Rot. Bonds2

About N,N'-dicyclohexyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide

N,N'-dicyclohexyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide (PubChem CID 11702851) has the molecular formula C22H33N3 and a molecular weight of 339.53 g/mol. Its IUPAC name is N,N'-dicyclohexyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide.

Molecular Properties

Compound NameN,N'-dicyclohexyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
PubChem CID11702851
Molecular FormulaC22H33N3
Molecular Weight339.53 g/mol
Exact Mass339.27
IUPAC NameN,N'-dicyclohexyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESc1ccc2c(c1)CCN(/C(=N\C1CCCCC1)NC1CCCCC1)C2
InChIInChI=1S/C22H33N3/c1-3-11-20(12-4-1)23-22(24-21-13-5-2-6-14-21)25-16-15-18-9-7-8-10-19(18)17-25/h7-10,20-21H,1-6,11-17H2,(H,23,24)
InChIKeyHBQVNIUKCRGGRO-UHFFFAOYSA-N
XLogP4.66
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.53
LogP ≤ 54.66
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

N,N'-dicyclohexylaziridine-1-carboximidamide
CID 566641
N-cyclopentyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide
CID 108505977
N-cyclopentyl-N'-[(1,1-dioxothiolan-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 119139281
N-cyclohexyl-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridine-4-carboxamide
CID 109081387
3-(cycloheptylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 109024411
N-amino-N'-cyclohexyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboximidamide
CID 116512879
N-amino-N'-cyclopropyl-1,3-dihydroisoindole-2-carboximidamide
CID 116513680
N'-(4-aminocyclohexyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 163642773
N,N'-dicyclohexylbenzimidazole-1-carboximidamide
CID 139093660
4-(cyclohexylcarbamoylamino)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]butanamide
CID 86938834
N-(cyclopentylcarbamoyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 8896823
N-(2-cyclohexylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108888580

Frequently Asked Questions

What is the IUPAC name of N,N'-dicyclohexyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The IUPAC name of N,N'-dicyclohexyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide (CID 11702851) is N,N'-dicyclohexyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide.
What is the SMILES notation for N,N'-dicyclohexyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The canonical SMILES for N,N'-dicyclohexyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide is c1ccc2c(c1)CCN(/C(=N\C1CCCCC1)NC1CCCCC1)C2.
What is the InChIKey of N,N'-dicyclohexyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The InChIKey is HBQVNIUKCRGGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3/c1-3-11-20(12-4-1)23-22(24-21-13-5-2-6-14-21)25-16-15-18-9-7-8-10-19(18)17-25/h7-10,20-21H,1-6,11-17H2,(H,23,24).
What are the key properties of N,N'-dicyclohexyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
N,N'-dicyclohexyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide has a molecular weight of 339.53 g/mol, XLogP of 4.66, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dicyclohexyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide is sourced from PubChem (CID 11702851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).