N'-[4-cyclopentyloxy-3-(methylaminomethyl)phenyl]thiophene-2-carboximidamide;dihydrochloride

C18H25Cl2N3OS — CID 70131489

IUPACN'-[4-cyclopentyloxy-3-(methylaminomethyl)phenyl]thiophene-2-carboximidamide;dihydrochloride
SMILESCNCc1cc(/N=C(\N)c2cccs2)ccc1OC1CCCC1.Cl.Cl
InChIInChI=1S/C18H23N3OS.2ClH/c1-20-12-13-11-14(21-18(19)17-7-4-10-23-17)8-9-16(13)22-15-5-2-3-6-15;;/h4,7-11,15,20H,2-3,5-6,12H2,1H3,(H2,19,21);2*1H
InChIKeyFIDRTWOGFHXTBU-UHFFFAOYSA-N
MW402.39 g/mol
LogP4.67
Rot. Bonds6

About N'-[4-cyclopentyloxy-3-(methylaminomethyl)phenyl]thiophene-2-carboximidamide;dihydrochloride

N'-[4-cyclopentyloxy-3-(methylaminomethyl)phenyl]thiophene-2-carboximidamide;dihydrochloride (PubChem CID 70131489) has the molecular formula C18H25Cl2N3OS and a molecular weight of 402.39 g/mol. Its IUPAC name is N'-[4-cyclopentyloxy-3-(methylaminomethyl)phenyl]thiophene-2-carboximidamide;dihydrochloride.

Molecular Properties

Compound NameN'-[4-cyclopentyloxy-3-(methylaminomethyl)phenyl]thiophene-2-carboximidamide;dihydrochloride
PubChem CID70131489
Molecular FormulaC18H25Cl2N3OS
Molecular Weight402.39 g/mol
Exact Mass401.11
IUPAC NameN'-[4-cyclopentyloxy-3-(methylaminomethyl)phenyl]thiophene-2-carboximidamide;dihydrochloride
SMILESCNCc1cc(/N=C(\N)c2cccs2)ccc1OC1CCCC1.Cl.Cl
InChIInChI=1S/C18H23N3OS.2ClH/c1-20-12-13-11-14(21-18(19)17-7-4-10-23-17)8-9-16(13)22-15-5-2-3-6-15;;/h4,7-11,15,20H,2-3,5-6,12H2,1H3,(H2,19,21);2*1H
InChIKeyFIDRTWOGFHXTBU-UHFFFAOYSA-N
XLogP4.67
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[4-cyclopentyloxy-3-(methylaminomethyl)phenyl]thiophene-2-carboximidamide;dihydrochloride?
The IUPAC name of N'-[4-cyclopentyloxy-3-(methylaminomethyl)phenyl]thiophene-2-carboximidamide;dihydrochloride (CID 70131489) is N'-[4-cyclopentyloxy-3-(methylaminomethyl)phenyl]thiophene-2-carboximidamide;dihydrochloride.
What is the SMILES notation for N'-[4-cyclopentyloxy-3-(methylaminomethyl)phenyl]thiophene-2-carboximidamide;dihydrochloride?
The canonical SMILES for N'-[4-cyclopentyloxy-3-(methylaminomethyl)phenyl]thiophene-2-carboximidamide;dihydrochloride is CNCc1cc(/N=C(\N)c2cccs2)ccc1OC1CCCC1.Cl.Cl.
What is the InChIKey of N'-[4-cyclopentyloxy-3-(methylaminomethyl)phenyl]thiophene-2-carboximidamide;dihydrochloride?
The InChIKey is FIDRTWOGFHXTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS.2ClH/c1-20-12-13-11-14(21-18(19)17-7-4-10-23-17)8-9-16(13)22-15-5-2-3-6-15;;/h4,7-11,15,20H,2-3,5-6,12H2,1H3,(H2,19,21);2*1H.
What are the key properties of N'-[4-cyclopentyloxy-3-(methylaminomethyl)phenyl]thiophene-2-carboximidamide;dihydrochloride?
N'-[4-cyclopentyloxy-3-(methylaminomethyl)phenyl]thiophene-2-carboximidamide;dihydrochloride has a molecular weight of 402.39 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-cyclopentyloxy-3-(methylaminomethyl)phenyl]thiophene-2-carboximidamide;dihydrochloride is sourced from PubChem (CID 70131489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).