N'-[4-[benzyl(ethyl)amino]butyl]-4-[2-[4-[N'-[3-[benzyl(ethyl)amino]propyl]carbamimidoyl]phenyl]iminohydrazinyl]benzenecarboximidamide

C39H51N9 — CID 170271117

IUPACN'-[4-[benzyl(ethyl)amino]butyl]-4-[2-[4-[N'-[3-[benzyl(ethyl)amino]propyl]carbamimidoyl]phenyl]iminohydrazinyl]benzenecarboximidamide
SMILESCCN(CCCC/N=C(\N)c1ccc(N/N=N/c2ccc(/C(N)=N/CCCN(CC)Cc3ccccc3)cc2)cc1)Cc1ccccc1
InChIInChI=1S/C39H51N9/c1-3-47(30-32-14-7-5-8-15-32)28-12-11-26-42-38(40)34-18-22-36(23-19-34)44-46-45-37-24-20-35(21-25-37)39(41)43-27-13-29-48(4-2)31-33-16-9-6-10-17-33/h5-10,14-25H,3-4,11-13,26-31H2,1-2H3,(H2,40,42)(H2,41,43)(H,44,45)
InChIKeyVOYSGBMLFUIRNX-UHFFFAOYSA-N
MW645.90 g/mol
LogP7.42
Rot. Bonds20

About N'-[4-[benzyl(ethyl)amino]butyl]-4-[2-[4-[N'-[3-[benzyl(ethyl)amino]propyl]carbamimidoyl]phenyl]iminohydrazinyl]benzenecarboximidamide

N'-[4-[benzyl(ethyl)amino]butyl]-4-[2-[4-[N'-[3-[benzyl(ethyl)amino]propyl]carbamimidoyl]phenyl]iminohydrazinyl]benzenecarboximidamide (PubChem CID 170271117) has the molecular formula C39H51N9 and a molecular weight of 645.90 g/mol. Its IUPAC name is N'-[4-[benzyl(ethyl)amino]butyl]-4-[2-[4-[N'-[3-[benzyl(ethyl)amino]propyl]carbamimidoyl]phenyl]iminohydrazinyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-[4-[benzyl(ethyl)amino]butyl]-4-[2-[4-[N'-[3-[benzyl(ethyl)amino]propyl]carbamimidoyl]phenyl]iminohydrazinyl]benzenecarboximidamide
PubChem CID170271117
Molecular FormulaC39H51N9
Molecular Weight645.90 g/mol
Exact Mass645.43
IUPAC NameN'-[4-[benzyl(ethyl)amino]butyl]-4-[2-[4-[N'-[3-[benzyl(ethyl)amino]propyl]carbamimidoyl]phenyl]iminohydrazinyl]benzenecarboximidamide
SMILESCCN(CCCC/N=C(\N)c1ccc(N/N=N/c2ccc(/C(N)=N/CCCN(CC)Cc3ccccc3)cc2)cc1)Cc1ccccc1
InChIInChI=1S/C39H51N9/c1-3-47(30-32-14-7-5-8-15-32)28-12-11-26-42-38(40)34-18-22-36(23-19-34)44-46-45-37-24-20-35(21-25-37)39(41)43-27-13-29-48(4-2)31-33-16-9-6-10-17-33/h5-10,14-25H,3-4,11-13,26-31H2,1-2H3,(H2,40,42)(H2,41,43)(H,44,45)
InChIKeyVOYSGBMLFUIRNX-UHFFFAOYSA-N
XLogP7.42
TPSA119.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.90
LogP ≤ 57.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'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'-[4-[benzyl(ethyl)amino]butyl]-4-[2-[4-[N'-[3-[benzyl(ethyl)amino]propyl]carbamimidoyl]phenyl]iminohydrazinyl]benzenecarboximidamide?
The IUPAC name of N'-[4-[benzyl(ethyl)amino]butyl]-4-[2-[4-[N'-[3-[benzyl(ethyl)amino]propyl]carbamimidoyl]phenyl]iminohydrazinyl]benzenecarboximidamide (CID 170271117) is N'-[4-[benzyl(ethyl)amino]butyl]-4-[2-[4-[N'-[3-[benzyl(ethyl)amino]propyl]carbamimidoyl]phenyl]iminohydrazinyl]benzenecarboximidamide.
What is the SMILES notation for N'-[4-[benzyl(ethyl)amino]butyl]-4-[2-[4-[N'-[3-[benzyl(ethyl)amino]propyl]carbamimidoyl]phenyl]iminohydrazinyl]benzenecarboximidamide?
The canonical SMILES for N'-[4-[benzyl(ethyl)amino]butyl]-4-[2-[4-[N'-[3-[benzyl(ethyl)amino]propyl]carbamimidoyl]phenyl]iminohydrazinyl]benzenecarboximidamide is CCN(CCCC/N=C(\N)c1ccc(N/N=N/c2ccc(/C(N)=N/CCCN(CC)Cc3ccccc3)cc2)cc1)Cc1ccccc1.
What is the InChIKey of N'-[4-[benzyl(ethyl)amino]butyl]-4-[2-[4-[N'-[3-[benzyl(ethyl)amino]propyl]carbamimidoyl]phenyl]iminohydrazinyl]benzenecarboximidamide?
The InChIKey is VOYSGBMLFUIRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51N9/c1-3-47(30-32-14-7-5-8-15-32)28-12-11-26-42-38(40)34-18-22-36(23-19-34)44-46-45-37-24-20-35(21-25-37)39(41)43-27-13-29-48(4-2)31-33-16-9-6-10-17-33/h5-10,14-25H,3-4,11-13,26-31H2,1-2H3,(H2,40,42)(H2,41,43)(H,44,45).
What are the key properties of N'-[4-[benzyl(ethyl)amino]butyl]-4-[2-[4-[N'-[3-[benzyl(ethyl)amino]propyl]carbamimidoyl]phenyl]iminohydrazinyl]benzenecarboximidamide?
N'-[4-[benzyl(ethyl)amino]butyl]-4-[2-[4-[N'-[3-[benzyl(ethyl)amino]propyl]carbamimidoyl]phenyl]iminohydrazinyl]benzenecarboximidamide has a molecular weight of 645.90 g/mol, XLogP of 7.42, 20 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[benzyl(ethyl)amino]butyl]-4-[2-[4-[N'-[3-[benzyl(ethyl)amino]propyl]carbamimidoyl]phenyl]iminohydrazinyl]benzenecarboximidamide is sourced from PubChem (CID 170271117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).