N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide

C18H28N4O — CID 110028826

IUPACN'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide
SMILESN/C(=N\Cc1ccccc1CN1CCC(O)C1)N1CCCCC1
InChIInChI=1S/C18H28N4O/c19-18(22-9-4-1-5-10-22)20-12-15-6-2-3-7-16(15)13-21-11-8-17(23)14-21/h2-3,6-7,17,23H,1,4-5,8-14H2,(H2,19,20)
InChIKeyKSZKQCAFLTZACI-UHFFFAOYSA-N
MW316.45 g/mol
LogP1.55
Rot. Bonds4

About N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide

N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide (PubChem CID 110028826) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide
PubChem CID110028826
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC NameN'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide
SMILESN/C(=N\Cc1ccccc1CN1CCC(O)C1)N1CCCCC1
InChIInChI=1S/C18H28N4O/c19-18(22-9-4-1-5-10-22)20-12-15-6-2-3-7-16(15)13-21-11-8-17(23)14-21/h2-3,6-7,17,23H,1,4-5,8-14H2,(H2,19,20)
InChIKeyKSZKQCAFLTZACI-UHFFFAOYSA-N
XLogP1.55
TPSA65.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 110028825
4-(4-chlorophenyl)-N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide
CID 110028858
1-cycloheptyl-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110028847
1-cyclopropyl-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 110028746
N'-[[2-(azepan-1-ylmethyl)phenyl]methyl]morpholine-4-carboximidamide;hydroiodide
CID 111802643
N'-[[2-(hydroxymethyl)phenyl]methyl]piperidine-1-carboximidamide
CID 111077355
2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 86786538
N'-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]morpholine-4-carboximidamide
CID 111047450
N'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-methylpiperidine-1-carboximidamide
CID 111053491
N'-[[2-(methoxymethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111053986
N'-[(2-cyclobutyloxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111816443
1,3-diethyl-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110028751

Frequently Asked Questions

What is the IUPAC name of N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide?
The IUPAC name of N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide (CID 110028826) is N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide.
What is the SMILES notation for N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide?
The canonical SMILES for N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide is N/C(=N\Cc1ccccc1CN1CCC(O)C1)N1CCCCC1.
What is the InChIKey of N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide?
The InChIKey is KSZKQCAFLTZACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O/c19-18(22-9-4-1-5-10-22)20-12-15-6-2-3-7-16(15)13-21-11-8-17(23)14-21/h2-3,6-7,17,23H,1,4-5,8-14H2,(H2,19,20).
What are the key properties of N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide?
N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide has a molecular weight of 316.45 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide is sourced from PubChem (CID 110028826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).