N'-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[4-[N'-[2-(1-benzylpiperidin-4-yl)ethyl]carbamimidoyl]anilino]benzenecarboximidamide

C42H53N7 — CID 170270280

IUPACN'-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[4-[N'-[2-(1-benzylpiperidin-4-yl)ethyl]carbamimidoyl]anilino]benzenecarboximidamide
SMILESN/C(=N\CCC1CCN(Cc2ccccc2)CC1)c1ccc(Nc2ccc(/C(N)=N/CCC3CCN(Cc4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C42H53N7/c43-41(45-25-19-33-21-27-48(28-22-33)31-35-7-3-1-4-8-35)37-11-15-39(16-12-37)47-40-17-13-38(14-18-40)42(44)46-26-20-34-23-29-49(30-24-34)32-36-9-5-2-6-10-36/h1-18,33-34,47H,19-32H2,(H2,43,45)(H2,44,46)
InChIKeyBFOXJCBOTSOHFO-UHFFFAOYSA-N
MW655.94 g/mol
LogP7.45
Rot. Bonds14

About N'-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[4-[N'-[2-(1-benzylpiperidin-4-yl)ethyl]carbamimidoyl]anilino]benzenecarboximidamide

N'-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[4-[N'-[2-(1-benzylpiperidin-4-yl)ethyl]carbamimidoyl]anilino]benzenecarboximidamide (PubChem CID 170270280) has the molecular formula C42H53N7 and a molecular weight of 655.94 g/mol. Its IUPAC name is N'-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[4-[N'-[2-(1-benzylpiperidin-4-yl)ethyl]carbamimidoyl]anilino]benzenecarboximidamide.

Molecular Properties

Compound NameN'-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[4-[N'-[2-(1-benzylpiperidin-4-yl)ethyl]carbamimidoyl]anilino]benzenecarboximidamide
PubChem CID170270280
Molecular FormulaC42H53N7
Molecular Weight655.94 g/mol
Exact Mass655.44
IUPAC NameN'-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[4-[N'-[2-(1-benzylpiperidin-4-yl)ethyl]carbamimidoyl]anilino]benzenecarboximidamide
SMILESN/C(=N\CCC1CCN(Cc2ccccc2)CC1)c1ccc(Nc2ccc(/C(N)=N/CCC3CCN(Cc4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C42H53N7/c43-41(45-25-19-33-21-27-48(28-22-33)31-35-7-3-1-4-8-35)37-11-15-39(16-12-37)47-40-17-13-38(14-18-40)42(44)46-26-20-34-23-29-49(30-24-34)32-36-9-5-2-6-10-36/h1-18,33-34,47H,19-32H2,(H2,43,45)(H2,44,46)
InChIKeyBFOXJCBOTSOHFO-UHFFFAOYSA-N
XLogP7.45
TPSA95.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.94
LogP ≤ 57.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

4-amino-N'-[2-(1-benzylpiperidin-4-yl)ethyl]benzenecarboximidamide;N'-[2-(1-benzylpiperidin-4-yl)ethyl]-4-hydrazinylbenzenecarboximidamide
CID 169205632
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
5-(1-benzylpiperidin-4-yl)pentanethioamide
CID 139624929
1-benzyl-N-methylpiperidin-4-amine
CID 4136128
1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-phenyl-2-propylguanidine
CID 11740410
N-[4-[2-(1-benzylpiperidin-4-yl)acetyl]phenyl]acetamide
CID 19968938
N-benzyl-2-(1-benzylpiperidin-4-yl)ethanamine;hydrochloride
CID 14096838
2-[(1-benzylpiperidin-4-yl)amino]-2-methylpropanamide
CID 61211452
(1-benzylpiperidin-4-yl)methanethiol
CID 88901626
3-(1-benzylpiperidin-4-yl)-2,2-diphenylpropanamide
CID 19970196

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[4-[N'-[2-(1-benzylpiperidin-4-yl)ethyl]carbamimidoyl]anilino]benzenecarboximidamide?
The IUPAC name of N'-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[4-[N'-[2-(1-benzylpiperidin-4-yl)ethyl]carbamimidoyl]anilino]benzenecarboximidamide (CID 170270280) is N'-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[4-[N'-[2-(1-benzylpiperidin-4-yl)ethyl]carbamimidoyl]anilino]benzenecarboximidamide.
What is the SMILES notation for N'-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[4-[N'-[2-(1-benzylpiperidin-4-yl)ethyl]carbamimidoyl]anilino]benzenecarboximidamide?
The canonical SMILES for N'-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[4-[N'-[2-(1-benzylpiperidin-4-yl)ethyl]carbamimidoyl]anilino]benzenecarboximidamide is N/C(=N\CCC1CCN(Cc2ccccc2)CC1)c1ccc(Nc2ccc(/C(N)=N/CCC3CCN(Cc4ccccc4)CC3)cc2)cc1.
What is the InChIKey of N'-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[4-[N'-[2-(1-benzylpiperidin-4-yl)ethyl]carbamimidoyl]anilino]benzenecarboximidamide?
The InChIKey is BFOXJCBOTSOHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H53N7/c43-41(45-25-19-33-21-27-48(28-22-33)31-35-7-3-1-4-8-35)37-11-15-39(16-12-37)47-40-17-13-38(14-18-40)42(44)46-26-20-34-23-29-49(30-24-34)32-36-9-5-2-6-10-36/h1-18,33-34,47H,19-32H2,(H2,43,45)(H2,44,46).
What are the key properties of N'-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[4-[N'-[2-(1-benzylpiperidin-4-yl)ethyl]carbamimidoyl]anilino]benzenecarboximidamide?
N'-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[4-[N'-[2-(1-benzylpiperidin-4-yl)ethyl]carbamimidoyl]anilino]benzenecarboximidamide has a molecular weight of 655.94 g/mol, XLogP of 7.45, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[4-[N'-[2-(1-benzylpiperidin-4-yl)ethyl]carbamimidoyl]anilino]benzenecarboximidamide is sourced from PubChem (CID 170270280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).