2-[2-[4-(4-aminobutyl)phenoxy]ethoxy]ethyl 6-[2-[2-[4-(4-aminobutyl)phenoxy]ethoxy]ethoxycarbonylamino]hexanoate

C35H55N3O8 — CID 157398979

IUPAC2-[2-[4-(4-aminobutyl)phenoxy]ethoxy]ethyl 6-[2-[2-[4-(4-aminobutyl)phenoxy]ethoxy]ethoxycarbonylamino]hexanoate
SMILESNCCCCc1ccc(OCCOCCOC(=O)CCCCCNC(=O)OCCOCCOc2ccc(CCCCN)cc2)cc1
InChIInChI=1S/C35H55N3O8/c36-19-5-3-8-30-11-15-32(16-12-30)43-26-22-41-24-28-45-34(39)10-2-1-7-21-38-35(40)46-29-25-42-23-27-44-33-17-13-31(14-18-33)9-4-6-20-37/h11-18H,1-10,19-29,36-37H2,(H,38,40)
InChIKeyOFUNCJZFVOPKSE-UHFFFAOYSA-N
MW645.84 g/mol
LogP4.57
Rot. Bonds28

About 2-[2-[4-(4-aminobutyl)phenoxy]ethoxy]ethyl 6-[2-[2-[4-(4-aminobutyl)phenoxy]ethoxy]ethoxycarbonylamino]hexanoate

2-[2-[4-(4-aminobutyl)phenoxy]ethoxy]ethyl 6-[2-[2-[4-(4-aminobutyl)phenoxy]ethoxy]ethoxycarbonylamino]hexanoate (PubChem CID 157398979) has the molecular formula C35H55N3O8 and a molecular weight of 645.84 g/mol. Its IUPAC name is 2-[2-[4-(4-aminobutyl)phenoxy]ethoxy]ethyl 6-[2-[2-[4-(4-aminobutyl)phenoxy]ethoxy]ethoxycarbonylamino]hexanoate.

Molecular Properties

Compound Name2-[2-[4-(4-aminobutyl)phenoxy]ethoxy]ethyl 6-[2-[2-[4-(4-aminobutyl)phenoxy]ethoxy]ethoxycarbonylamino]hexanoate
PubChem CID157398979
Molecular FormulaC35H55N3O8
Molecular Weight645.84 g/mol
Exact Mass645.40
IUPAC Name2-[2-[4-(4-aminobutyl)phenoxy]ethoxy]ethyl 6-[2-[2-[4-(4-aminobutyl)phenoxy]ethoxy]ethoxycarbonylamino]hexanoate
SMILESNCCCCc1ccc(OCCOCCOC(=O)CCCCCNC(=O)OCCOCCOc2ccc(CCCCN)cc2)cc1
InChIInChI=1S/C35H55N3O8/c36-19-5-3-8-30-11-15-32(16-12-30)43-26-22-41-24-28-45-34(39)10-2-1-7-21-38-35(40)46-29-25-42-23-27-44-33-17-13-31(14-18-33)9-4-6-20-37/h11-18H,1-10,19-29,36-37H2,(H,38,40)
InChIKeyOFUNCJZFVOPKSE-UHFFFAOYSA-N
XLogP4.57
TPSA153.59 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.84
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[2-[4-(4-aminobutyl)phenoxy]ethoxy]ethyl 6-[2-[2-[4-(4-aminobutyl)phenoxy]ethoxy]ethoxycarbonylamino]hexanoate with MolForge

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Related Compounds

2-[2-(4-pentylphenoxy)ethoxy]ethyl 6-[2-[2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]hexanoate
CID 157398980
methyl 4-[4-[3-(3-aminopropoxy)propoxy]phenyl]butanoate
CID 176573985
2-(4-bromophenoxy)ethyl 6-(carbamoylamino)hexanoate
CID 8860174
methyl 8-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxycarbonylamino]octanoate
CID 58309812
ethyl 3-[4-(5-aminopentoxy)phenyl]propanoate
CID 162639923
1-[2-[2-(4-butylphenoxy)ethoxy]ethyl]-3-[4-[2-[2-(4-butylphenoxy)ethoxy]ethylcarbamoylamino]butyl]urea
CID 121385186
3-(3-phenylpropanoyloxy)propyl 8-[3-(benzylcarbamoyloxy)propoxycarbonylamino]octanoate
CID 161255572
benzyl N-[4-[4-(3-hydroxypropoxy)phenyl]butyl]carbamate
CID 11581231
2-[2-[4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethoxy]ethoxy]phenyl]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 118331491
2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethyl N-[6-[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]hexyl]carbamate
CID 121385483
butyl N-(5-phenylpentyl)carbamate
CID 69404409
2-phenylethyl N-(4-phenylbutyl)carbamate
CID 23058488

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-aminobutyl)phenoxy]ethoxy]ethyl 6-[2-[2-[4-(4-aminobutyl)phenoxy]ethoxy]ethoxycarbonylamino]hexanoate?
The IUPAC name of 2-[2-[4-(4-aminobutyl)phenoxy]ethoxy]ethyl 6-[2-[2-[4-(4-aminobutyl)phenoxy]ethoxy]ethoxycarbonylamino]hexanoate (CID 157398979) is 2-[2-[4-(4-aminobutyl)phenoxy]ethoxy]ethyl 6-[2-[2-[4-(4-aminobutyl)phenoxy]ethoxy]ethoxycarbonylamino]hexanoate.
What is the SMILES notation for 2-[2-[4-(4-aminobutyl)phenoxy]ethoxy]ethyl 6-[2-[2-[4-(4-aminobutyl)phenoxy]ethoxy]ethoxycarbonylamino]hexanoate?
The canonical SMILES for 2-[2-[4-(4-aminobutyl)phenoxy]ethoxy]ethyl 6-[2-[2-[4-(4-aminobutyl)phenoxy]ethoxy]ethoxycarbonylamino]hexanoate is NCCCCc1ccc(OCCOCCOC(=O)CCCCCNC(=O)OCCOCCOc2ccc(CCCCN)cc2)cc1.
What is the InChIKey of 2-[2-[4-(4-aminobutyl)phenoxy]ethoxy]ethyl 6-[2-[2-[4-(4-aminobutyl)phenoxy]ethoxy]ethoxycarbonylamino]hexanoate?
The InChIKey is OFUNCJZFVOPKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H55N3O8/c36-19-5-3-8-30-11-15-32(16-12-30)43-26-22-41-24-28-45-34(39)10-2-1-7-21-38-35(40)46-29-25-42-23-27-44-33-17-13-31(14-18-33)9-4-6-20-37/h11-18H,1-10,19-29,36-37H2,(H,38,40).
What are the key properties of 2-[2-[4-(4-aminobutyl)phenoxy]ethoxy]ethyl 6-[2-[2-[4-(4-aminobutyl)phenoxy]ethoxy]ethoxycarbonylamino]hexanoate?
2-[2-[4-(4-aminobutyl)phenoxy]ethoxy]ethyl 6-[2-[2-[4-(4-aminobutyl)phenoxy]ethoxy]ethoxycarbonylamino]hexanoate has a molecular weight of 645.84 g/mol, XLogP of 4.57, 28 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-aminobutyl)phenoxy]ethoxy]ethyl 6-[2-[2-[4-(4-aminobutyl)phenoxy]ethoxy]ethoxycarbonylamino]hexanoate is sourced from PubChem (CID 157398979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).