N-(3-aminopropyl)-3-(hydroxymethyl)-N-(4-phenylmethoxyphenyl)piperidine-1-carboximidamide

C23H32N4O2 — CID 174525506

IUPACN-(3-aminopropyl)-3-(hydroxymethyl)-N-(4-phenylmethoxyphenyl)piperidine-1-carboximidamide
SMILES[H]/N=C(\N1CCCC(CO)C1)N(CCCN)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C23H32N4O2/c24-13-5-15-27(23(25)26-14-4-8-20(16-26)17-28)21-9-11-22(12-10-21)29-18-19-6-2-1-3-7-19/h1-3,6-7,9-12,20,25,28H,4-5,8,13-18,24H2/b25-23+
InChIKeyFWRJRLUJGDNTTM-WJTDDFOZSA-N
MW396.54 g/mol
LogP3.06
Rot. Bonds8

About N-(3-aminopropyl)-3-(hydroxymethyl)-N-(4-phenylmethoxyphenyl)piperidine-1-carboximidamide

N-(3-aminopropyl)-3-(hydroxymethyl)-N-(4-phenylmethoxyphenyl)piperidine-1-carboximidamide (PubChem CID 174525506) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is N-(3-aminopropyl)-3-(hydroxymethyl)-N-(4-phenylmethoxyphenyl)piperidine-1-carboximidamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-3-(hydroxymethyl)-N-(4-phenylmethoxyphenyl)piperidine-1-carboximidamide
PubChem CID174525506
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC NameN-(3-aminopropyl)-3-(hydroxymethyl)-N-(4-phenylmethoxyphenyl)piperidine-1-carboximidamide
SMILES[H]/N=C(\N1CCCC(CO)C1)N(CCCN)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C23H32N4O2/c24-13-5-15-27(23(25)26-14-4-8-20(16-26)17-28)21-9-11-22(12-10-21)29-18-19-6-2-1-3-7-19/h1-3,6-7,9-12,20,25,28H,4-5,8,13-18,24H2/b25-23+
InChIKeyFWRJRLUJGDNTTM-WJTDDFOZSA-N
XLogP3.06
TPSA85.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-3-(hydroxymethyl)-N-(4-phenylmethoxyphenyl)piperidine-1-carboximidamide?
The IUPAC name of N-(3-aminopropyl)-3-(hydroxymethyl)-N-(4-phenylmethoxyphenyl)piperidine-1-carboximidamide (CID 174525506) is N-(3-aminopropyl)-3-(hydroxymethyl)-N-(4-phenylmethoxyphenyl)piperidine-1-carboximidamide.
What is the SMILES notation for N-(3-aminopropyl)-3-(hydroxymethyl)-N-(4-phenylmethoxyphenyl)piperidine-1-carboximidamide?
The canonical SMILES for N-(3-aminopropyl)-3-(hydroxymethyl)-N-(4-phenylmethoxyphenyl)piperidine-1-carboximidamide is [H]/N=C(\N1CCCC(CO)C1)N(CCCN)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of N-(3-aminopropyl)-3-(hydroxymethyl)-N-(4-phenylmethoxyphenyl)piperidine-1-carboximidamide?
The InChIKey is FWRJRLUJGDNTTM-WJTDDFOZSA-N. The full InChI is InChI=1S/C23H32N4O2/c24-13-5-15-27(23(25)26-14-4-8-20(16-26)17-28)21-9-11-22(12-10-21)29-18-19-6-2-1-3-7-19/h1-3,6-7,9-12,20,25,28H,4-5,8,13-18,24H2/b25-23+.
What are the key properties of N-(3-aminopropyl)-3-(hydroxymethyl)-N-(4-phenylmethoxyphenyl)piperidine-1-carboximidamide?
N-(3-aminopropyl)-3-(hydroxymethyl)-N-(4-phenylmethoxyphenyl)piperidine-1-carboximidamide has a molecular weight of 396.54 g/mol, XLogP of 3.06, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-3-(hydroxymethyl)-N-(4-phenylmethoxyphenyl)piperidine-1-carboximidamide is sourced from PubChem (CID 174525506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).