N'-[(4-bromo-2-chlorophenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide

C17H25BrClN3O — CID 111959257

IUPACN'-[(4-bromo-2-chlorophenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(Br)cc1Cl)N1CCC(OCC)CC1
InChIInChI=1S/C17H25BrClN3O/c1-3-20-17(22-9-7-15(8-10-22)23-4-2)21-12-13-5-6-14(18)11-16(13)19/h5-6,11,15H,3-4,7-10,12H2,1-2H3,(H,20,21)
InChIKeyBNQBPGWYYPIXNP-UHFFFAOYSA-N
MW402.76 g/mol
LogP4.07
Rot. Bonds5

About N'-[(4-bromo-2-chlorophenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide

N'-[(4-bromo-2-chlorophenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide (PubChem CID 111959257) has the molecular formula C17H25BrClN3O and a molecular weight of 402.76 g/mol. Its IUPAC name is N'-[(4-bromo-2-chlorophenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(4-bromo-2-chlorophenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide
PubChem CID111959257
Molecular FormulaC17H25BrClN3O
Molecular Weight402.76 g/mol
Exact Mass401.09
IUPAC NameN'-[(4-bromo-2-chlorophenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(Br)cc1Cl)N1CCC(OCC)CC1
InChIInChI=1S/C17H25BrClN3O/c1-3-20-17(22-9-7-15(8-10-22)23-4-2)21-12-13-5-6-14(18)11-16(13)19/h5-6,11,15H,3-4,7-10,12H2,1-2H3,(H,20,21)
InChIKeyBNQBPGWYYPIXNP-UHFFFAOYSA-N
XLogP4.07
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.76
LogP ≤ 54.07
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

methyl 1-[N'-[(4-bromo-2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111253481
methyl 1-[N'-[(4-bromo-2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253480
N'-[(3-bromophenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111959518
N'-[2-(3-bromophenoxy)ethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide
CID 111958879
4-ethoxy-N-ethyl-N'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide
CID 111960507
N'-[(2-cyclopentyloxyphenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111960196
N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111959786
4-ethoxy-N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111960418
2-[(4-bromo-2-chlorophenyl)methyl]-1,3-diethylguanidine
CID 110926151
N'-[2-(3-chlorophenyl)ethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111959364
4-ethoxy-N'-[(3-ethoxyphenyl)methyl]-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111958734
N'-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111958916

Frequently Asked Questions

What is the IUPAC name of N'-[(4-bromo-2-chlorophenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide?
The IUPAC name of N'-[(4-bromo-2-chlorophenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide (CID 111959257) is N'-[(4-bromo-2-chlorophenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide.
What is the SMILES notation for N'-[(4-bromo-2-chlorophenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide?
The canonical SMILES for N'-[(4-bromo-2-chlorophenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide is CCN/C(=N\Cc1ccc(Br)cc1Cl)N1CCC(OCC)CC1.
What is the InChIKey of N'-[(4-bromo-2-chlorophenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide?
The InChIKey is BNQBPGWYYPIXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrClN3O/c1-3-20-17(22-9-7-15(8-10-22)23-4-2)21-12-13-5-6-14(18)11-16(13)19/h5-6,11,15H,3-4,7-10,12H2,1-2H3,(H,20,21).
What are the key properties of N'-[(4-bromo-2-chlorophenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide?
N'-[(4-bromo-2-chlorophenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide has a molecular weight of 402.76 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-bromo-2-chlorophenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide is sourced from PubChem (CID 111959257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).