4-amino-N'-[2-(1-benzylpiperidin-4-yl)ethyl]benzenecarboximidamide;N'-[2-(1-benzylpiperidin-4-yl)ethyl]-4-hydrazinylbenzenecarboximidamide

C42H57N9 — CID 169205632

IUPAC4-amino-N'-[2-(1-benzylpiperidin-4-yl)ethyl]benzenecarboximidamide;N'-[2-(1-benzylpiperidin-4-yl)ethyl]-4-hydrazinylbenzenecarboximidamide
SMILESN/C(=N\CCC1CCN(Cc2ccccc2)CC1)c1ccc(N)cc1.NNc1ccc(/C(N)=N/CCC2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C21H29N5.C21H28N4/c22-21(19-6-8-20(25-23)9-7-19)24-13-10-17-11-14-26(15-12-17)16-18-4-2-1-3-5-18;22-20-8-6-19(7-9-20)21(23)24-13-10-17-11-14-25(15-12-17)16-18-4-2-1-3-5-18/h1-9,17,25H,10-16,23H2,(H2,22,24);1-9,17H,10-16,22H2,(H2,23,24)
InChIKeySCXIOSUHIXFZOM-UHFFFAOYSA-N
MW687.98 g/mol
LogP6.26
Rot. Bonds13

About 4-amino-N'-[2-(1-benzylpiperidin-4-yl)ethyl]benzenecarboximidamide;N'-[2-(1-benzylpiperidin-4-yl)ethyl]-4-hydrazinylbenzenecarboximidamide

4-amino-N'-[2-(1-benzylpiperidin-4-yl)ethyl]benzenecarboximidamide;N'-[2-(1-benzylpiperidin-4-yl)ethyl]-4-hydrazinylbenzenecarboximidamide (PubChem CID 169205632) has the molecular formula C42H57N9 and a molecular weight of 687.98 g/mol. Its IUPAC name is 4-amino-N'-[2-(1-benzylpiperidin-4-yl)ethyl]benzenecarboximidamide;N'-[2-(1-benzylpiperidin-4-yl)ethyl]-4-hydrazinylbenzenecarboximidamide.

Molecular Properties

Compound Name4-amino-N'-[2-(1-benzylpiperidin-4-yl)ethyl]benzenecarboximidamide;N'-[2-(1-benzylpiperidin-4-yl)ethyl]-4-hydrazinylbenzenecarboximidamide
PubChem CID169205632
Molecular FormulaC42H57N9
Molecular Weight687.98 g/mol
Exact Mass687.47
IUPAC Name4-amino-N'-[2-(1-benzylpiperidin-4-yl)ethyl]benzenecarboximidamide;N'-[2-(1-benzylpiperidin-4-yl)ethyl]-4-hydrazinylbenzenecarboximidamide
SMILESN/C(=N\CCC1CCN(Cc2ccccc2)CC1)c1ccc(N)cc1.NNc1ccc(/C(N)=N/CCC2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C21H29N5.C21H28N4/c22-21(19-6-8-20(25-23)9-7-19)24-13-10-17-11-14-26(15-12-17)16-18-4-2-1-3-5-18;22-20-8-6-19(7-9-20)21(23)24-13-10-17-11-14-25(15-12-17)16-18-4-2-1-3-5-18/h1-9,17,25H,10-16,23H2,(H2,22,24);1-9,17H,10-16,22H2,(H2,23,24)
InChIKeySCXIOSUHIXFZOM-UHFFFAOYSA-N
XLogP6.26
TPSA147.31 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.98
LogP ≤ 56.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-amino-N'-[2-(1-benzylpiperidin-4-yl)ethyl]benzenecarboximidamide;N'-[2-(1-benzylpiperidin-4-yl)ethyl]-4-hydrazinylbenzenecarboximidamide with MolForge

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Related Compounds

N'-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[4-[N'-[2-(1-benzylpiperidin-4-yl)ethyl]carbamimidoyl]anilino]benzenecarboximidamide
CID 170270280
N'-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[[4-[N'-[2-(1-benzylpiperidin-4-yl)ethyl]carbamimidoyl]-N-methylanilino]diazenyl]benzenecarboximidamide
CID 176870947
2-(1-benzylpiperidin-4-yl)ethanamine;dihydrochloride
CID 17221509
4-(1-benzylpiperidin-4-yl)-N'-hydroxybutanimidamide
CID 86750726
4-amino-N-(1-benzylpyrrolidin-3-yl)benzamide
CID 21330045
4-[4-[(4-benzylpiperazin-1-yl)methyl]piperidin-1-yl]aniline
CID 177362384
5-(1-benzylpiperidin-4-yl)pentanethioamide
CID 139624929
1-benzyl-N-methylpiperidin-4-amine
CID 4136128
[1-[(4-aminophenyl)methyl]piperidin-4-yl]methanol;hydrochloride
CID 170916888
1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-phenyl-2-propylguanidine
CID 11740410
5-amino-2-[2-(1-benzylpiperidin-4-yl)ethyl]isoindole-1,3-dione
CID 10473914
(NZ)-N-[3-(1-benzylpiperidin-4-yl)-1-(4-pyrrolidin-1-ylphenyl)propylidene]hydroxylamine
CID 19390888

Frequently Asked Questions

What is the IUPAC name of 4-amino-N'-[2-(1-benzylpiperidin-4-yl)ethyl]benzenecarboximidamide;N'-[2-(1-benzylpiperidin-4-yl)ethyl]-4-hydrazinylbenzenecarboximidamide?
The IUPAC name of 4-amino-N'-[2-(1-benzylpiperidin-4-yl)ethyl]benzenecarboximidamide;N'-[2-(1-benzylpiperidin-4-yl)ethyl]-4-hydrazinylbenzenecarboximidamide (CID 169205632) is 4-amino-N'-[2-(1-benzylpiperidin-4-yl)ethyl]benzenecarboximidamide;N'-[2-(1-benzylpiperidin-4-yl)ethyl]-4-hydrazinylbenzenecarboximidamide.
What is the SMILES notation for 4-amino-N'-[2-(1-benzylpiperidin-4-yl)ethyl]benzenecarboximidamide;N'-[2-(1-benzylpiperidin-4-yl)ethyl]-4-hydrazinylbenzenecarboximidamide?
The canonical SMILES for 4-amino-N'-[2-(1-benzylpiperidin-4-yl)ethyl]benzenecarboximidamide;N'-[2-(1-benzylpiperidin-4-yl)ethyl]-4-hydrazinylbenzenecarboximidamide is N/C(=N\CCC1CCN(Cc2ccccc2)CC1)c1ccc(N)cc1.NNc1ccc(/C(N)=N/CCC2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 4-amino-N'-[2-(1-benzylpiperidin-4-yl)ethyl]benzenecarboximidamide;N'-[2-(1-benzylpiperidin-4-yl)ethyl]-4-hydrazinylbenzenecarboximidamide?
The InChIKey is SCXIOSUHIXFZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5.C21H28N4/c22-21(19-6-8-20(25-23)9-7-19)24-13-10-17-11-14-26(15-12-17)16-18-4-2-1-3-5-18;22-20-8-6-19(7-9-20)21(23)24-13-10-17-11-14-25(15-12-17)16-18-4-2-1-3-5-18/h1-9,17,25H,10-16,23H2,(H2,22,24);1-9,17H,10-16,22H2,(H2,23,24).
What are the key properties of 4-amino-N'-[2-(1-benzylpiperidin-4-yl)ethyl]benzenecarboximidamide;N'-[2-(1-benzylpiperidin-4-yl)ethyl]-4-hydrazinylbenzenecarboximidamide?
4-amino-N'-[2-(1-benzylpiperidin-4-yl)ethyl]benzenecarboximidamide;N'-[2-(1-benzylpiperidin-4-yl)ethyl]-4-hydrazinylbenzenecarboximidamide has a molecular weight of 687.98 g/mol, XLogP of 6.26, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N'-[2-(1-benzylpiperidin-4-yl)ethyl]benzenecarboximidamide;N'-[2-(1-benzylpiperidin-4-yl)ethyl]-4-hydrazinylbenzenecarboximidamide is sourced from PubChem (CID 169205632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).