3-N-[(4,5-ditert-butyl-2-methoxyphenyl)methyl]-1-N-[3-[3-[(4,5-ditert-butyl-2-methoxyphenyl)methylamino]butylamino]propyl]butane-1,3-diamine

C43H76N4O2 — CID 58965203

IUPAC3-N-[(4,5-ditert-butyl-2-methoxyphenyl)methyl]-1-N-[3-[3-[(4,5-ditert-butyl-2-methoxyphenyl)methylamino]butylamino]propyl]butane-1,3-diamine
SMILESCOc1cc(C(C)(C)C)c(C(C)(C)C)cc1CNC(C)CCNCCCNCCC(C)NCc1cc(C(C)(C)C)c(C(C)(C)C)cc1OC
InChIInChI=1S/C43H76N4O2/c1-30(46-28-32-24-34(40(3,4)5)36(42(9,10)11)26-38(32)48-15)18-22-44-20-17-21-45-23-19-31(2)47-29-33-25-35(41(6,7)8)37(43(12,13)14)27-39(33)49-16/h24-27,30-31,44-47H,17-23,28-29H2,1-16H3
InChIKeyDAVQDQDLOMJDTF-UHFFFAOYSA-N
MW681.11 g/mol
LogP8.90
Rot. Bonds18

About 3-N-[(4,5-ditert-butyl-2-methoxyphenyl)methyl]-1-N-[3-[3-[(4,5-ditert-butyl-2-methoxyphenyl)methylamino]butylamino]propyl]butane-1,3-diamine

3-N-[(4,5-ditert-butyl-2-methoxyphenyl)methyl]-1-N-[3-[3-[(4,5-ditert-butyl-2-methoxyphenyl)methylamino]butylamino]propyl]butane-1,3-diamine (PubChem CID 58965203) has the molecular formula C43H76N4O2 and a molecular weight of 681.11 g/mol. Its IUPAC name is 3-N-[(4,5-ditert-butyl-2-methoxyphenyl)methyl]-1-N-[3-[3-[(4,5-ditert-butyl-2-methoxyphenyl)methylamino]butylamino]propyl]butane-1,3-diamine.

Molecular Properties

Compound Name3-N-[(4,5-ditert-butyl-2-methoxyphenyl)methyl]-1-N-[3-[3-[(4,5-ditert-butyl-2-methoxyphenyl)methylamino]butylamino]propyl]butane-1,3-diamine
PubChem CID58965203
Molecular FormulaC43H76N4O2
Molecular Weight681.11 g/mol
Exact Mass680.60
IUPAC Name3-N-[(4,5-ditert-butyl-2-methoxyphenyl)methyl]-1-N-[3-[3-[(4,5-ditert-butyl-2-methoxyphenyl)methylamino]butylamino]propyl]butane-1,3-diamine
SMILESCOc1cc(C(C)(C)C)c(C(C)(C)C)cc1CNC(C)CCNCCCNCCC(C)NCc1cc(C(C)(C)C)c(C(C)(C)C)cc1OC
InChIInChI=1S/C43H76N4O2/c1-30(46-28-32-24-34(40(3,4)5)36(42(9,10)11)26-38(32)48-15)18-22-44-20-17-21-45-23-19-31(2)47-29-33-25-35(41(6,7)8)37(43(12,13)14)27-39(33)49-16/h24-27,30-31,44-47H,17-23,28-29H2,1-16H3
InChIKeyDAVQDQDLOMJDTF-UHFFFAOYSA-N
XLogP8.90
TPSA66.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.11
LogP ≤ 58.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-N-[(4,5-ditert-butyl-2-methoxyphenyl)methyl]-1-N-[3-[3-[(4,5-ditert-butyl-2-methoxyphenyl)methylamino]butylamino]propyl]butane-1,3-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-N-[(4,5-ditert-butyl-2-methoxyphenyl)methyl]-1-N-[3-[3-[(4,5-ditert-butyl-2-methoxyphenyl)methylamino]butylamino]propyl]butane-1,3-diamine?
The IUPAC name of 3-N-[(4,5-ditert-butyl-2-methoxyphenyl)methyl]-1-N-[3-[3-[(4,5-ditert-butyl-2-methoxyphenyl)methylamino]butylamino]propyl]butane-1,3-diamine (CID 58965203) is 3-N-[(4,5-ditert-butyl-2-methoxyphenyl)methyl]-1-N-[3-[3-[(4,5-ditert-butyl-2-methoxyphenyl)methylamino]butylamino]propyl]butane-1,3-diamine.
What is the SMILES notation for 3-N-[(4,5-ditert-butyl-2-methoxyphenyl)methyl]-1-N-[3-[3-[(4,5-ditert-butyl-2-methoxyphenyl)methylamino]butylamino]propyl]butane-1,3-diamine?
The canonical SMILES for 3-N-[(4,5-ditert-butyl-2-methoxyphenyl)methyl]-1-N-[3-[3-[(4,5-ditert-butyl-2-methoxyphenyl)methylamino]butylamino]propyl]butane-1,3-diamine is COc1cc(C(C)(C)C)c(C(C)(C)C)cc1CNC(C)CCNCCCNCCC(C)NCc1cc(C(C)(C)C)c(C(C)(C)C)cc1OC.
What is the InChIKey of 3-N-[(4,5-ditert-butyl-2-methoxyphenyl)methyl]-1-N-[3-[3-[(4,5-ditert-butyl-2-methoxyphenyl)methylamino]butylamino]propyl]butane-1,3-diamine?
The InChIKey is DAVQDQDLOMJDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H76N4O2/c1-30(46-28-32-24-34(40(3,4)5)36(42(9,10)11)26-38(32)48-15)18-22-44-20-17-21-45-23-19-31(2)47-29-33-25-35(41(6,7)8)37(43(12,13)14)27-39(33)49-16/h24-27,30-31,44-47H,17-23,28-29H2,1-16H3.
What are the key properties of 3-N-[(4,5-ditert-butyl-2-methoxyphenyl)methyl]-1-N-[3-[3-[(4,5-ditert-butyl-2-methoxyphenyl)methylamino]butylamino]propyl]butane-1,3-diamine?
3-N-[(4,5-ditert-butyl-2-methoxyphenyl)methyl]-1-N-[3-[3-[(4,5-ditert-butyl-2-methoxyphenyl)methylamino]butylamino]propyl]butane-1,3-diamine has a molecular weight of 681.11 g/mol, XLogP of 8.90, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(4,5-ditert-butyl-2-methoxyphenyl)methyl]-1-N-[3-[3-[(4,5-ditert-butyl-2-methoxyphenyl)methylamino]butylamino]propyl]butane-1,3-diamine is sourced from PubChem (CID 58965203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).