3-N-[5-[4-[[5-benzyl-2,4-bis(cyclohexylamino)phenyl]methyl]phenyl]-4-methylpentan-2-yl]-4,6-dibutyl-1-N-(4-methylpentan-2-yl)benzene-1,3-diamine

C58H86N4 — CID 143818259

IUPAC3-N-[5-[4-[[5-benzyl-2,4-bis(cyclohexylamino)phenyl]methyl]phenyl]-4-methylpentan-2-yl]-4,6-dibutyl-1-N-(4-methylpentan-2-yl)benzene-1,3-diamine
SMILESCCCCc1cc(CCCC)c(NC(C)CC(C)Cc2ccc(Cc3cc(Cc4ccccc4)c(NC4CCCCC4)cc3NC3CCCCC3)cc2)cc1NC(C)CC(C)C
InChIInChI=1S/C58H86N4/c1-8-10-23-49-38-50(24-11-9-2)56(40-55(49)59-44(6)33-42(3)4)60-45(7)34-43(5)35-47-29-31-48(32-30-47)37-52-39-51(36-46-21-15-12-16-22-46)57(61-53-25-17-13-18-26-53)41-58(52)62-54-27-19-14-20-28-54/h12,15-16,21-22,29-32,38-45,53-54,59-62H,8-11,13-14,17-20,23-28,33-37H2,1-7H3
InChIKeyLZUQFPZYTXLUPJ-UHFFFAOYSA-N
MW839.35 g/mol
LogP15.96
Rot. Bonds24

About 3-N-[5-[4-[[5-benzyl-2,4-bis(cyclohexylamino)phenyl]methyl]phenyl]-4-methylpentan-2-yl]-4,6-dibutyl-1-N-(4-methylpentan-2-yl)benzene-1,3-diamine

3-N-[5-[4-[[5-benzyl-2,4-bis(cyclohexylamino)phenyl]methyl]phenyl]-4-methylpentan-2-yl]-4,6-dibutyl-1-N-(4-methylpentan-2-yl)benzene-1,3-diamine (PubChem CID 143818259) has the molecular formula C58H86N4 and a molecular weight of 839.35 g/mol. Its IUPAC name is 3-N-[5-[4-[[5-benzyl-2,4-bis(cyclohexylamino)phenyl]methyl]phenyl]-4-methylpentan-2-yl]-4,6-dibutyl-1-N-(4-methylpentan-2-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[5-[4-[[5-benzyl-2,4-bis(cyclohexylamino)phenyl]methyl]phenyl]-4-methylpentan-2-yl]-4,6-dibutyl-1-N-(4-methylpentan-2-yl)benzene-1,3-diamine
PubChem CID143818259
Molecular FormulaC58H86N4
Molecular Weight839.35 g/mol
Exact Mass838.69
IUPAC Name3-N-[5-[4-[[5-benzyl-2,4-bis(cyclohexylamino)phenyl]methyl]phenyl]-4-methylpentan-2-yl]-4,6-dibutyl-1-N-(4-methylpentan-2-yl)benzene-1,3-diamine
SMILESCCCCc1cc(CCCC)c(NC(C)CC(C)Cc2ccc(Cc3cc(Cc4ccccc4)c(NC4CCCCC4)cc3NC3CCCCC3)cc2)cc1NC(C)CC(C)C
InChIInChI=1S/C58H86N4/c1-8-10-23-49-38-50(24-11-9-2)56(40-55(49)59-44(6)33-42(3)4)60-45(7)34-43(5)35-47-29-31-48(32-30-47)37-52-39-51(36-46-21-15-12-16-22-46)57(61-53-25-17-13-18-26-53)41-58(52)62-54-27-19-14-20-28-54/h12,15-16,21-22,29-32,38-45,53-54,59-62H,8-11,13-14,17-20,23-28,33-37H2,1-7H3
InChIKeyLZUQFPZYTXLUPJ-UHFFFAOYSA-N
XLogP15.96
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.35
LogP ≤ 515.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 3-N-[5-[4-[[5-benzyl-2,4-bis(cyclohexylamino)phenyl]methyl]phenyl]-4-methylpentan-2-yl]-4,6-dibutyl-1-N-(4-methylpentan-2-yl)benzene-1,3-diamine with MolForge

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Related Compounds

1-N,3-N-dicyclopentyl-4,6-bis(2-methylpropyl)benzene-1,3-diamine
CID 90714937
1-benzyl-4-(2,4-dimethylpentyl)benzene
CID 147045778
1-N-cyclohexyl-4-N-phenylbenzene-1,4-diamine;4-N-(4-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine;4-N-octan-2-yl-1-N-phenylbenzene-1,4-diamine;1-N-phenyl-4-N-propan-2-ylbenzene-1,4-diamine
CID 160998054
4-benzyl-1-N,3-N-dicyclohexyl-2-methylbenzene-1,3-diamine
CID 70996439
1-butyl-2-(1-cyclohexylethyl)benzene
CID 139768984
1-N,3-N-dicyclohexyl-4-propylbenzene-1,3-diamine
CID 90852718
N-(1-phenylpropan-2-yl)-3-propan-2-ylcyclohexan-1-amine
CID 107448510
N-(2-benzylphenyl)azepan-4-amine
CID 103980459
N-(4-phenylbutan-2-yl)cyclohexanamine
CID 10633307
N-cyclopentyloxy-1-phenylpropan-2-amine
CID 83229011
2-methylheptylbenzene;2-methyloctylbenzene
CID 174049605
2-cyclohexylpropylbenzene
CID 15846297

Frequently Asked Questions

What is the IUPAC name of 3-N-[5-[4-[[5-benzyl-2,4-bis(cyclohexylamino)phenyl]methyl]phenyl]-4-methylpentan-2-yl]-4,6-dibutyl-1-N-(4-methylpentan-2-yl)benzene-1,3-diamine?
The IUPAC name of 3-N-[5-[4-[[5-benzyl-2,4-bis(cyclohexylamino)phenyl]methyl]phenyl]-4-methylpentan-2-yl]-4,6-dibutyl-1-N-(4-methylpentan-2-yl)benzene-1,3-diamine (CID 143818259) is 3-N-[5-[4-[[5-benzyl-2,4-bis(cyclohexylamino)phenyl]methyl]phenyl]-4-methylpentan-2-yl]-4,6-dibutyl-1-N-(4-methylpentan-2-yl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-[5-[4-[[5-benzyl-2,4-bis(cyclohexylamino)phenyl]methyl]phenyl]-4-methylpentan-2-yl]-4,6-dibutyl-1-N-(4-methylpentan-2-yl)benzene-1,3-diamine?
The canonical SMILES for 3-N-[5-[4-[[5-benzyl-2,4-bis(cyclohexylamino)phenyl]methyl]phenyl]-4-methylpentan-2-yl]-4,6-dibutyl-1-N-(4-methylpentan-2-yl)benzene-1,3-diamine is CCCCc1cc(CCCC)c(NC(C)CC(C)Cc2ccc(Cc3cc(Cc4ccccc4)c(NC4CCCCC4)cc3NC3CCCCC3)cc2)cc1NC(C)CC(C)C.
What is the InChIKey of 3-N-[5-[4-[[5-benzyl-2,4-bis(cyclohexylamino)phenyl]methyl]phenyl]-4-methylpentan-2-yl]-4,6-dibutyl-1-N-(4-methylpentan-2-yl)benzene-1,3-diamine?
The InChIKey is LZUQFPZYTXLUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H86N4/c1-8-10-23-49-38-50(24-11-9-2)56(40-55(49)59-44(6)33-42(3)4)60-45(7)34-43(5)35-47-29-31-48(32-30-47)37-52-39-51(36-46-21-15-12-16-22-46)57(61-53-25-17-13-18-26-53)41-58(52)62-54-27-19-14-20-28-54/h12,15-16,21-22,29-32,38-45,53-54,59-62H,8-11,13-14,17-20,23-28,33-37H2,1-7H3.
What are the key properties of 3-N-[5-[4-[[5-benzyl-2,4-bis(cyclohexylamino)phenyl]methyl]phenyl]-4-methylpentan-2-yl]-4,6-dibutyl-1-N-(4-methylpentan-2-yl)benzene-1,3-diamine?
3-N-[5-[4-[[5-benzyl-2,4-bis(cyclohexylamino)phenyl]methyl]phenyl]-4-methylpentan-2-yl]-4,6-dibutyl-1-N-(4-methylpentan-2-yl)benzene-1,3-diamine has a molecular weight of 839.35 g/mol, XLogP of 15.96, 24 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[5-[4-[[5-benzyl-2,4-bis(cyclohexylamino)phenyl]methyl]phenyl]-4-methylpentan-2-yl]-4,6-dibutyl-1-N-(4-methylpentan-2-yl)benzene-1,3-diamine is sourced from PubChem (CID 143818259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).