N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide

C24H35N5O2 — CID 111741537

IUPACN-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
SMILESCCOc1ccc(C2(CN/C(=N/C)N3CCC(c4cnn(C)c4)C3)CCOCC2)cc1
InChIInChI=1S/C24H35N5O2/c1-4-31-22-7-5-21(6-8-22)24(10-13-30-14-11-24)18-26-23(25-2)29-12-9-19(17-29)20-15-27-28(3)16-20/h5-8,15-16,19H,4,9-14,17-18H2,1-3H3,(H,25,26)
InChIKeyNXXXHBAWJTXKTQ-UHFFFAOYSA-N
MW425.58 g/mol
LogP2.93
Rot. Bonds6

About N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide

N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide (PubChem CID 111741537) has the molecular formula C24H35N5O2 and a molecular weight of 425.58 g/mol. Its IUPAC name is N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
PubChem CID111741537
Molecular FormulaC24H35N5O2
Molecular Weight425.58 g/mol
Exact Mass425.28
IUPAC NameN-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
SMILESCCOc1ccc(C2(CN/C(=N/C)N3CCC(c4cnn(C)c4)C3)CCOCC2)cc1
InChIInChI=1S/C24H35N5O2/c1-4-31-22-7-5-21(6-8-22)24(10-13-30-14-11-24)18-26-23(25-2)29-12-9-19(17-29)20-15-27-28(3)16-20/h5-8,15-16,19H,4,9-14,17-18H2,1-3H3,(H,25,26)
InChIKeyNXXXHBAWJTXKTQ-UHFFFAOYSA-N
XLogP2.93
TPSA63.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 52.93
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-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742343
N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111145525
N'-methyl-3-(1-methylpyrazol-4-yl)-N-[(1-phenylcyclopentyl)methyl]pyrrolidine-1-carboximidamide
CID 111742967
N-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742132
ethyl 1-[N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157195
N-[2-(4-chlorophenoxy)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111740520
N'-methyl-3-(1-methylpyrazol-4-yl)-N-[(1-propylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide
CID 111742553
N'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111743279
N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111741457
N'-methyl-N-[[4-(2-methylpropoxy)phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742942
N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302403
3-[[4-(4-ethoxyphenyl)oxan-4-yl]methylamino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 126783858

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The IUPAC name of N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide (CID 111741537) is N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide is CCOc1ccc(C2(CN/C(=N/C)N3CCC(c4cnn(C)c4)C3)CCOCC2)cc1.
What is the InChIKey of N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The InChIKey is NXXXHBAWJTXKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O2/c1-4-31-22-7-5-21(6-8-22)24(10-13-30-14-11-24)18-26-23(25-2)29-12-9-19(17-29)20-15-27-28(3)16-20/h5-8,15-16,19H,4,9-14,17-18H2,1-3H3,(H,25,26).
What are the key properties of N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide has a molecular weight of 425.58 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111741537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).