1-cyclopropyl-2-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-methylguanidine

C18H28N4 — CID 99853931

IUPAC1-cyclopropyl-2-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-methylguanidine
SMILESCC[C@@H](C/N=C(\N)N(C)C1CC1)N1CCc2ccccc2C1
InChIInChI=1S/C18H28N4/c1-3-16(12-20-18(19)21(2)17-8-9-17)22-11-10-14-6-4-5-7-15(14)13-22/h4-7,16-17H,3,8-13H2,1-2H3,(H2,19,20)/t16-/m0/s1
InChIKeySGSWJNJBYATTMT-INIZCTEOSA-N
MW300.45 g/mol
LogP2.23
Rot. Bonds5

About 1-cyclopropyl-2-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-methylguanidine

1-cyclopropyl-2-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-methylguanidine (PubChem CID 99853931) has the molecular formula C18H28N4 and a molecular weight of 300.45 g/mol. Its IUPAC name is 1-cyclopropyl-2-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-methylguanidine.

Molecular Properties

Compound Name1-cyclopropyl-2-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-methylguanidine
PubChem CID99853931
Molecular FormulaC18H28N4
Molecular Weight300.45 g/mol
Exact Mass300.23
IUPAC Name1-cyclopropyl-2-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-methylguanidine
SMILESCC[C@@H](C/N=C(\N)N(C)C1CC1)N1CCc2ccccc2C1
InChIInChI=1S/C18H28N4/c1-3-16(12-20-18(19)21(2)17-8-9-17)22-11-10-14-6-4-5-7-15(14)13-22/h4-7,16-17H,3,8-13H2,1-2H3,(H2,19,20)/t16-/m0/s1
InChIKeySGSWJNJBYATTMT-INIZCTEOSA-N
XLogP2.23
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

Debrisoquine
CID 2966
2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline;dihydrochloride
CID 49861022
2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1-methyl-3,4-dihydro-1H-isoquinoline;dihydrochloride
CID 49861024
2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-methyl-3,4-dihydro-1H-isoquinoline;dihydrochloride
CID 49861025
2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1-ethyl-3,4-dihydro-1H-isoquinoline;dihydrochloride
CID 49861034
(5S)-1-(4-cyclohexylbutyl)-5-phenyl-4,5-dihydroimidazol-2-amine
CID 16682613
(5S)-1-butyl-5-phenyl-4,5-dihydroimidazol-2-amine
CID 23640809
(5S)-1-(cyclohexylmethyl)-5-phenyl-4,5-dihydroimidazol-2-amine
CID 23640810
(5S)-5-[4-(2-amino-4,5-dihydroimidazol-1-yl)butyl]-1-[2-(2-methylphenyl)ethyl]-4,5-dihydroimidazol-2-amine
CID 145960605
1-Benzyl-6,6-dimethyl-1,3,5-triazine-2,4-diamine
CID 427463
2-(4,5-dihydro-1H-imidazol-2-yl)-4-methyl-1-[(2-methylphenyl)methyl]piperazine
CID 10564128
1,2,3,4-Tetrahydroisoquinoline-2-carboximidamide hydroiodide
CID 16261658

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-methylguanidine?
The IUPAC name of 1-cyclopropyl-2-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-methylguanidine (CID 99853931) is 1-cyclopropyl-2-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-methylguanidine.
What is the SMILES notation for 1-cyclopropyl-2-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-methylguanidine?
The canonical SMILES for 1-cyclopropyl-2-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-methylguanidine is CC[C@@H](C/N=C(\N)N(C)C1CC1)N1CCc2ccccc2C1.
What is the InChIKey of 1-cyclopropyl-2-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-methylguanidine?
The InChIKey is SGSWJNJBYATTMT-INIZCTEOSA-N. The full InChI is InChI=1S/C18H28N4/c1-3-16(12-20-18(19)21(2)17-8-9-17)22-11-10-14-6-4-5-7-15(14)13-22/h4-7,16-17H,3,8-13H2,1-2H3,(H2,19,20)/t16-/m0/s1.
What are the key properties of 1-cyclopropyl-2-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-methylguanidine?
1-cyclopropyl-2-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-methylguanidine has a molecular weight of 300.45 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-methylguanidine is sourced from PubChem (CID 99853931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).