N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide

C23H37N5 — CID 111492334

IUPACN'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESC/N=C(\NCC1(N2CCCCC2)CCN(C)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C23H37N5/c1-24-22(27-15-10-20-8-4-5-9-21(20)18-27)25-19-23(11-16-26(2)17-12-23)28-13-6-3-7-14-28/h4-5,8-9H,3,6-7,10-19H2,1-2H3,(H,24,25)
InChIKeyLUVQTZNFRCWBON-UHFFFAOYSA-N
MW383.58 g/mol
LogP2.57
Rot. Bonds3

About N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide

N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide (PubChem CID 111492334) has the molecular formula C23H37N5 and a molecular weight of 383.58 g/mol. Its IUPAC name is N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
PubChem CID111492334
Molecular FormulaC23H37N5
Molecular Weight383.58 g/mol
Exact Mass383.30
IUPAC NameN'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESC/N=C(\NCC1(N2CCCCC2)CCN(C)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C23H37N5/c1-24-22(27-15-10-20-8-4-5-9-21(20)18-27)25-19-23(11-16-26(2)17-12-23)28-13-6-3-7-14-28/h4-5,8-9H,3,6-7,10-19H2,1-2H3,(H,24,25)
InChIKeyLUVQTZNFRCWBON-UHFFFAOYSA-N
XLogP2.57
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.58
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'-methyl-N-[(4-pyrrolidin-1-yloxan-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111545607
N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
CID 111497548
N',4-dimethyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]piperidine-1-carboximidamide
CID 111497443
4-acetyl-N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 119139362
N'-methyl-4-(3-methylphenyl)-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]piperazine-1-carboximidamide
CID 111497997
N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-azaspiro[4.5]decane-2-carboximidamide
CID 111996739
N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946940
N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947468
N'-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947702
N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 119152904
N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946932
N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119152828

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The IUPAC name of N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide (CID 111492334) is N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide.
What is the SMILES notation for N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The canonical SMILES for N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide is C/N=C(\NCC1(N2CCCCC2)CCN(C)CC1)N1CCc2ccccc2C1.
What is the InChIKey of N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The InChIKey is LUVQTZNFRCWBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5/c1-24-22(27-15-10-20-8-4-5-9-21(20)18-27)25-19-23(11-16-26(2)17-12-23)28-13-6-3-7-14-28/h4-5,8-9H,3,6-7,10-19H2,1-2H3,(H,24,25).
What are the key properties of N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide has a molecular weight of 383.58 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide is sourced from PubChem (CID 111492334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).