2-[[4-anilino-1-(2-phenylethyl)piperidin-4-yl]methyl]guanidine

C21H29N5 — CID 118724543

IUPAC2-[[4-anilino-1-(2-phenylethyl)piperidin-4-yl]methyl]guanidine
SMILESNC(N)=NCC1(Nc2ccccc2)CCN(CCc2ccccc2)CC1
InChIInChI=1S/C21H29N5/c22-20(23)24-17-21(25-19-9-5-2-6-10-19)12-15-26(16-13-21)14-11-18-7-3-1-4-8-18/h1-10,25H,11-17H2,(H4,22,23,24)
InChIKeyVADIXMBKNYJACB-UHFFFAOYSA-N
MW351.50 g/mol
LogP2.45
Rot. Bonds7

About 2-[[4-anilino-1-(2-phenylethyl)piperidin-4-yl]methyl]guanidine

2-[[4-anilino-1-(2-phenylethyl)piperidin-4-yl]methyl]guanidine (PubChem CID 118724543) has the molecular formula C21H29N5 and a molecular weight of 351.50 g/mol. Its IUPAC name is 2-[[4-anilino-1-(2-phenylethyl)piperidin-4-yl]methyl]guanidine.

Molecular Properties

Compound Name2-[[4-anilino-1-(2-phenylethyl)piperidin-4-yl]methyl]guanidine
PubChem CID118724543
Molecular FormulaC21H29N5
Molecular Weight351.50 g/mol
Exact Mass351.24
IUPAC Name2-[[4-anilino-1-(2-phenylethyl)piperidin-4-yl]methyl]guanidine
SMILESNC(N)=NCC1(Nc2ccccc2)CCN(CCc2ccccc2)CC1
InChIInChI=1S/C21H29N5/c22-20(23)24-17-21(25-19-9-5-2-6-10-19)12-15-26(16-13-21)14-11-18-7-3-1-4-8-18/h1-10,25H,11-17H2,(H4,22,23,24)
InChIKeyVADIXMBKNYJACB-UHFFFAOYSA-N
XLogP2.45
TPSA79.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 52.45
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 2-[[4-anilino-1-(2-phenylethyl)piperidin-4-yl]methyl]guanidine?
The IUPAC name of 2-[[4-anilino-1-(2-phenylethyl)piperidin-4-yl]methyl]guanidine (CID 118724543) is 2-[[4-anilino-1-(2-phenylethyl)piperidin-4-yl]methyl]guanidine.
What is the SMILES notation for 2-[[4-anilino-1-(2-phenylethyl)piperidin-4-yl]methyl]guanidine?
The canonical SMILES for 2-[[4-anilino-1-(2-phenylethyl)piperidin-4-yl]methyl]guanidine is NC(N)=NCC1(Nc2ccccc2)CCN(CCc2ccccc2)CC1.
What is the InChIKey of 2-[[4-anilino-1-(2-phenylethyl)piperidin-4-yl]methyl]guanidine?
The InChIKey is VADIXMBKNYJACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5/c22-20(23)24-17-21(25-19-9-5-2-6-10-19)12-15-26(16-13-21)14-11-18-7-3-1-4-8-18/h1-10,25H,11-17H2,(H4,22,23,24).
What are the key properties of 2-[[4-anilino-1-(2-phenylethyl)piperidin-4-yl]methyl]guanidine?
2-[[4-anilino-1-(2-phenylethyl)piperidin-4-yl]methyl]guanidine has a molecular weight of 351.50 g/mol, XLogP of 2.45, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-anilino-1-(2-phenylethyl)piperidin-4-yl]methyl]guanidine is sourced from PubChem (CID 118724543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).