N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide

C24H35N5O2 — CID 109448379

IUPACN-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(Cn2ccnc2)cc1)N1CCC(OCC2CCCCO2)CC1
InChIInChI=1S/C24H35N5O2/c1-25-24(27-16-20-5-7-21(8-6-20)17-28-14-11-26-19-28)29-12-9-22(10-13-29)31-18-23-4-2-3-15-30-23/h5-8,11,14,19,22-23H,2-4,9-10,12-13,15-18H2,1H3,(H,25,27)
InChIKeyRZRWPEXURPTQTO-UHFFFAOYSA-N
MW425.58 g/mol
LogP3.06
Rot. Bonds7

About N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide

N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide (PubChem CID 109448379) has the molecular formula C24H35N5O2 and a molecular weight of 425.58 g/mol. Its IUPAC name is N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide.

Molecular Properties

Compound NameN-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
PubChem CID109448379
Molecular FormulaC24H35N5O2
Molecular Weight425.58 g/mol
Exact Mass425.28
IUPAC NameN-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(Cn2ccnc2)cc1)N1CCC(OCC2CCCCO2)CC1
InChIInChI=1S/C24H35N5O2/c1-25-24(27-16-20-5-7-21(8-6-20)17-28-14-11-26-19-28)29-12-9-22(10-13-29)31-18-23-4-2-3-15-30-23/h5-8,11,14,19,22-23H,2-4,9-10,12-13,15-18H2,1H3,(H,25,27)
InChIKeyRZRWPEXURPTQTO-UHFFFAOYSA-N
XLogP3.06
TPSA63.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109450204
N'-methyl-N-[(4-methylphenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109450151
N'-methyl-N-[(4-nitrophenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109449733
N-[(6-cyclohexyloxy-3-pyridinyl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447877
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N',4-dimethylpiperidine-1-carboximidamide
CID 111210327
N-[4-[[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]methyl]phenyl]butanamide
CID 109446873
N-[(1-benzylpyrazol-4-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447368
N-[[2-(dimethylamino)-4-pyridinyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448427
N'-methyl-4-(oxan-2-ylmethoxy)-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]piperidine-1-carboximidamide
CID 109448301
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111409161
N-[(4-ethoxy-3-methylphenyl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447735
N-[(2-chlorophenyl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448859

Frequently Asked Questions

What is the IUPAC name of N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The IUPAC name of N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide (CID 109448379) is N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide.
What is the SMILES notation for N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The canonical SMILES for N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide is C/N=C(\NCc1ccc(Cn2ccnc2)cc1)N1CCC(OCC2CCCCO2)CC1.
What is the InChIKey of N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The InChIKey is RZRWPEXURPTQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O2/c1-25-24(27-16-20-5-7-21(8-6-20)17-28-14-11-26-19-28)29-12-9-22(10-13-29)31-18-23-4-2-3-15-30-23/h5-8,11,14,19,22-23H,2-4,9-10,12-13,15-18H2,1H3,(H,25,27).
What are the key properties of N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide has a molecular weight of 425.58 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide is sourced from PubChem (CID 109448379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).