N'-[(3-butoxyphenyl)methyl]piperidine-1-carboximidamide

C17H27N3O — CID 111049546

IUPACN'-[(3-butoxyphenyl)methyl]piperidine-1-carboximidamide
SMILESCCCCOc1cccc(C/N=C(\N)N2CCCCC2)c1
InChIInChI=1S/C17H27N3O/c1-2-3-12-21-16-9-7-8-15(13-16)14-19-17(18)20-10-5-4-6-11-20/h7-9,13H,2-6,10-12,14H2,1H3,(H2,18,19)
InChIKeyLVXMPKFKGUTLKW-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.17
Rot. Bonds6

About N'-[(3-butoxyphenyl)methyl]piperidine-1-carboximidamide

N'-[(3-butoxyphenyl)methyl]piperidine-1-carboximidamide (PubChem CID 111049546) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is N'-[(3-butoxyphenyl)methyl]piperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(3-butoxyphenyl)methyl]piperidine-1-carboximidamide
PubChem CID111049546
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC NameN'-[(3-butoxyphenyl)methyl]piperidine-1-carboximidamide
SMILESCCCCOc1cccc(C/N=C(\N)N2CCCCC2)c1
InChIInChI=1S/C17H27N3O/c1-2-3-12-21-16-9-7-8-15(13-16)14-19-17(18)20-10-5-4-6-11-20/h7-9,13H,2-6,10-12,14H2,1H3,(H2,18,19)
InChIKeyLVXMPKFKGUTLKW-UHFFFAOYSA-N
XLogP3.17
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[(3-butoxyphenyl)methyl]morpholine-4-carboximidamide
CID 111049500
N'-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111048101
2-[3-[[[amino(piperidin-1-yl)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111047854
N'-[[3-(difluoromethoxy)phenyl]methyl]piperidine-1-carboximidamide
CID 111093347
N'-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111100994
2-[(3-butoxyphenyl)methyl]-1-propan-2-ylguanidine
CID 111049510
N'-[[4-(2-methoxyethoxy)phenyl]methyl]piperidine-1-carboximidamide
CID 75511965
N'-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]morpholine-4-carboximidamide;hydroiodide
CID 111047873
N'-[[3-(diethylaminomethyl)phenyl]methyl]piperidine-1-carboximidamide
CID 111051112
N'-[2-(3-methylphenoxy)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111032037
ethyl 4-[[N'-[(3-butoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111049528
N'-[(3-phenylmethoxyphenyl)methyl]morpholine-4-carboximidamide
CID 111047716

Frequently Asked Questions

What is the IUPAC name of N'-[(3-butoxyphenyl)methyl]piperidine-1-carboximidamide?
The IUPAC name of N'-[(3-butoxyphenyl)methyl]piperidine-1-carboximidamide (CID 111049546) is N'-[(3-butoxyphenyl)methyl]piperidine-1-carboximidamide.
What is the SMILES notation for N'-[(3-butoxyphenyl)methyl]piperidine-1-carboximidamide?
The canonical SMILES for N'-[(3-butoxyphenyl)methyl]piperidine-1-carboximidamide is CCCCOc1cccc(C/N=C(\N)N2CCCCC2)c1.
What is the InChIKey of N'-[(3-butoxyphenyl)methyl]piperidine-1-carboximidamide?
The InChIKey is LVXMPKFKGUTLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-2-3-12-21-16-9-7-8-15(13-16)14-19-17(18)20-10-5-4-6-11-20/h7-9,13H,2-6,10-12,14H2,1H3,(H2,18,19).
What are the key properties of N'-[(3-butoxyphenyl)methyl]piperidine-1-carboximidamide?
N'-[(3-butoxyphenyl)methyl]piperidine-1-carboximidamide has a molecular weight of 289.42 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-butoxyphenyl)methyl]piperidine-1-carboximidamide is sourced from PubChem (CID 111049546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).