N-[3-(cyclopropylmethoxy)propyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide

C20H31N3O3 — CID 111268965

IUPACN-[3-(cyclopropylmethoxy)propyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESC/N=C(\NCCCOCC1CC1)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C20H31N3O3/c1-21-20(22-8-4-10-26-14-15-5-6-15)23-9-7-16-11-18(24-2)19(25-3)12-17(16)13-23/h11-12,15H,4-10,13-14H2,1-3H3,(H,21,22)
InChIKeyLLTNXVRFASYZPP-UHFFFAOYSA-N
MW361.49 g/mol
LogP2.45
Rot. Bonds8

About N-[3-(cyclopropylmethoxy)propyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide

N-[3-(cyclopropylmethoxy)propyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide (PubChem CID 111268965) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is N-[3-(cyclopropylmethoxy)propyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide.

Molecular Properties

Compound NameN-[3-(cyclopropylmethoxy)propyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
PubChem CID111268965
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC NameN-[3-(cyclopropylmethoxy)propyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESC/N=C(\NCCCOCC1CC1)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C20H31N3O3/c1-21-20(22-8-4-10-26-14-15-5-6-15)23-9-7-16-11-18(24-2)19(25-3)12-17(16)13-23/h11-12,15H,4-10,13-14H2,1-3H3,(H,21,22)
InChIKeyLLTNXVRFASYZPP-UHFFFAOYSA-N
XLogP2.45
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-ethoxybutyl)-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269048
6,7-dimethoxy-N-[2-(2-methoxyethoxy)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111268823
N-ethyl-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269073
6,7-dimethoxy-N'-methyl-N-[3-(3-methylpiperidin-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269551
methyl 3-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]propanoate
CID 111269083
2-cyclohexyl-N-[2-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]ethyl]acetamide
CID 111269623
tert-butyl N-[3-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]propyl]carbamate;hydroiodide
CID 111269512
6,7-dimethoxy-N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269635
6,7-dimethoxy-N'-methyl-N-(3-pyrazol-1-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269395
6,7-dimethoxy-N'-methyl-N-prop-2-ynyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269165
6,7-dimethoxy-N'-methyl-N-(2-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269605
N-[(1-ethylpyrrolidin-3-yl)methyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111268915

Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclopropylmethoxy)propyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The IUPAC name of N-[3-(cyclopropylmethoxy)propyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide (CID 111268965) is N-[3-(cyclopropylmethoxy)propyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide.
What is the SMILES notation for N-[3-(cyclopropylmethoxy)propyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The canonical SMILES for N-[3-(cyclopropylmethoxy)propyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide is C/N=C(\NCCCOCC1CC1)N1CCc2cc(OC)c(OC)cc2C1.
What is the InChIKey of N-[3-(cyclopropylmethoxy)propyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The InChIKey is LLTNXVRFASYZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-21-20(22-8-4-10-26-14-15-5-6-15)23-9-7-16-11-18(24-2)19(25-3)12-17(16)13-23/h11-12,15H,4-10,13-14H2,1-3H3,(H,21,22).
What are the key properties of N-[3-(cyclopropylmethoxy)propyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
N-[3-(cyclopropylmethoxy)propyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide has a molecular weight of 361.49 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyclopropylmethoxy)propyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide is sourced from PubChem (CID 111268965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).