N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethylpyrrolidine-1-carboximidamide

C17H28N4 — CID 110956408

IUPACN'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(CN(C)C)cc1)N1CCCC1
InChIInChI=1S/C17H28N4/c1-4-18-17(21-11-5-6-12-21)19-13-15-7-9-16(10-8-15)14-20(2)3/h7-10H,4-6,11-14H2,1-3H3,(H,18,19)
InChIKeyRIQMBPNASVMRPD-UHFFFAOYSA-N
MW288.44 g/mol
LogP2.31
Rot. Bonds5

About N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethylpyrrolidine-1-carboximidamide

N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethylpyrrolidine-1-carboximidamide (PubChem CID 110956408) has the molecular formula C17H28N4 and a molecular weight of 288.44 g/mol. Its IUPAC name is N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethylpyrrolidine-1-carboximidamide
PubChem CID110956408
Molecular FormulaC17H28N4
Molecular Weight288.44 g/mol
Exact Mass288.23
IUPAC NameN'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(CN(C)C)cc1)N1CCCC1
InChIInChI=1S/C17H28N4/c1-4-18-17(21-11-5-6-12-21)19-13-15-7-9-16(10-8-15)14-20(2)3/h7-10H,4-6,11-14H2,1-3H3,(H,18,19)
InChIKeyRIQMBPNASVMRPD-UHFFFAOYSA-N
XLogP2.31
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111143751
methyl 1-[N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253680
N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111959786
N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301691
N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 110955255
N-ethyl-N'-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide
CID 110955668
N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448111
N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742806
N-ethyl-N'-[[4-(2-methoxyethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 110955690
4-acetyl-N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110963260
N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110955435
N-ethyl-N'-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110955181

Frequently Asked Questions

What is the IUPAC name of N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethylpyrrolidine-1-carboximidamide?
The IUPAC name of N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethylpyrrolidine-1-carboximidamide (CID 110956408) is N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethylpyrrolidine-1-carboximidamide?
The canonical SMILES for N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethylpyrrolidine-1-carboximidamide is CCN/C(=N\Cc1ccc(CN(C)C)cc1)N1CCCC1.
What is the InChIKey of N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethylpyrrolidine-1-carboximidamide?
The InChIKey is RIQMBPNASVMRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4/c1-4-18-17(21-11-5-6-12-21)19-13-15-7-9-16(10-8-15)14-20(2)3/h7-10H,4-6,11-14H2,1-3H3,(H,18,19).
What are the key properties of N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethylpyrrolidine-1-carboximidamide?
N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethylpyrrolidine-1-carboximidamide has a molecular weight of 288.44 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 110956408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).