2-[3-[[4-[[(6-bromonaphthalen-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl-(naphthalen-1-ylmethyl)amino]propyl]guanidine

C40H41BrN6 — CID 71552799

IUPAC2-[3-[[4-[[(6-bromonaphthalen-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl-(naphthalen-1-ylmethyl)amino]propyl]guanidine
SMILESNC(N)=NCCCN(Cc1ccc(CN(Cc2ccc3cc(Br)ccc3c2)Cc2ccccn2)cc1)Cc1cccc2ccccc12
InChIInChI=1S/C40H41BrN6/c41-37-19-18-34-23-32(16-17-35(34)24-37)27-47(29-38-10-3-4-20-44-38)26-31-14-12-30(13-15-31)25-46(22-6-21-45-40(42)43)28-36-9-5-8-33-7-1-2-11-39(33)36/h1-5,7-20,23-24H,6,21-22,25-29H2,(H4,42,43,45)
InChIKeyWZSMOSYNBBASHU-UHFFFAOYSA-N
MW685.71 g/mol
LogP8.02
Rot. Bonds14

About 2-[3-[[4-[[(6-bromonaphthalen-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl-(naphthalen-1-ylmethyl)amino]propyl]guanidine

2-[3-[[4-[[(6-bromonaphthalen-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl-(naphthalen-1-ylmethyl)amino]propyl]guanidine (PubChem CID 71552799) has the molecular formula C40H41BrN6 and a molecular weight of 685.71 g/mol. Its IUPAC name is 2-[3-[[4-[[(6-bromonaphthalen-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl-(naphthalen-1-ylmethyl)amino]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[[4-[[(6-bromonaphthalen-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl-(naphthalen-1-ylmethyl)amino]propyl]guanidine
PubChem CID71552799
Molecular FormulaC40H41BrN6
Molecular Weight685.71 g/mol
Exact Mass684.26
IUPAC Name2-[3-[[4-[[(6-bromonaphthalen-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl-(naphthalen-1-ylmethyl)amino]propyl]guanidine
SMILESNC(N)=NCCCN(Cc1ccc(CN(Cc2ccc3cc(Br)ccc3c2)Cc2ccccn2)cc1)Cc1cccc2ccccc12
InChIInChI=1S/C40H41BrN6/c41-37-19-18-34-23-32(16-17-35(34)24-37)27-47(29-38-10-3-4-20-44-38)26-31-14-12-30(13-15-31)25-46(22-6-21-45-40(42)43)28-36-9-5-8-33-7-1-2-11-39(33)36/h1-5,7-20,23-24H,6,21-22,25-29H2,(H4,42,43,45)
InChIKeyWZSMOSYNBBASHU-UHFFFAOYSA-N
XLogP8.02
TPSA83.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.71
LogP ≤ 58.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[naphthalen-1-ylmethyl-[[4-[[pyridin-2-ylmethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]methyl]amino]propyl]guanidine
CID 71552886
N-benzyl-N,N',N'-tris(pyridin-2-ylmethyl)propane-1,3-diamine
CID 101205113
3-imidazol-1-yl-N-(naphthalen-1-ylmethyl)-N-(naphthalen-2-ylmethyl)propan-1-amine
CID 22744894
1-[3-[[bis[(6-bromo-2-pyridinyl)methyl]amino]methyl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 44598640
1-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 54154120
N-[[6-[6-[[benzyl(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]methyl]-1-phenyl-N-(pyridin-2-ylmethyl)methanamine
CID 91221880
2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-bromo-N-methylaniline
CID 71033744
bis(N-(anthracen-9-ylmethyl)-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine);cobalt
CID 10079223
N-(naphthalen-1-ylmethyl)-N-(pyridin-2-ylmethyl)formamide
CID 169111587
6-[[(6-amino-2-pyridinyl)methyl-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl]amino]methyl]pyridin-2-amine
CID 44598597
N-[[3,5-bis[[benzyl(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl]-1-phenyl-N-(pyridin-2-ylmethyl)methanamine
CID 101191424
N-methyl-1-naphthalen-2-yl-N-(pyridin-2-ylmethyl)methanamine
CID 171327866

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[[(6-bromonaphthalen-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl-(naphthalen-1-ylmethyl)amino]propyl]guanidine?
The IUPAC name of 2-[3-[[4-[[(6-bromonaphthalen-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl-(naphthalen-1-ylmethyl)amino]propyl]guanidine (CID 71552799) is 2-[3-[[4-[[(6-bromonaphthalen-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl-(naphthalen-1-ylmethyl)amino]propyl]guanidine.
What is the SMILES notation for 2-[3-[[4-[[(6-bromonaphthalen-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl-(naphthalen-1-ylmethyl)amino]propyl]guanidine?
The canonical SMILES for 2-[3-[[4-[[(6-bromonaphthalen-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl-(naphthalen-1-ylmethyl)amino]propyl]guanidine is NC(N)=NCCCN(Cc1ccc(CN(Cc2ccc3cc(Br)ccc3c2)Cc2ccccn2)cc1)Cc1cccc2ccccc12.
What is the InChIKey of 2-[3-[[4-[[(6-bromonaphthalen-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl-(naphthalen-1-ylmethyl)amino]propyl]guanidine?
The InChIKey is WZSMOSYNBBASHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41BrN6/c41-37-19-18-34-23-32(16-17-35(34)24-37)27-47(29-38-10-3-4-20-44-38)26-31-14-12-30(13-15-31)25-46(22-6-21-45-40(42)43)28-36-9-5-8-33-7-1-2-11-39(33)36/h1-5,7-20,23-24H,6,21-22,25-29H2,(H4,42,43,45).
What are the key properties of 2-[3-[[4-[[(6-bromonaphthalen-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl-(naphthalen-1-ylmethyl)amino]propyl]guanidine?
2-[3-[[4-[[(6-bromonaphthalen-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl-(naphthalen-1-ylmethyl)amino]propyl]guanidine has a molecular weight of 685.71 g/mol, XLogP of 8.02, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-[[(6-bromonaphthalen-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl-(naphthalen-1-ylmethyl)amino]propyl]guanidine is sourced from PubChem (CID 71552799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).