ethane;N-[2-(ethylamino)-2-oxoethyl]-2-[2-[2-(3-formamidopropyl)phenoxy]ethylamino]-N,3-dimethylbutanamide;(6E)-3-fluoroocta-1,6-diene

C34H61FN4O4 — CID 143168627

IUPACethane;N-[2-(ethylamino)-2-oxoethyl]-2-[2-[2-(3-formamidopropyl)phenoxy]ethylamino]-N,3-dimethylbutanamide;(6E)-3-fluoroocta-1,6-diene
SMILESC=CC(F)CC/C=C/C.CC.CC.CCNC(=O)CN(C)C(=O)C(NCCOc1ccccc1CCCNC=O)C(C)C
InChIInChI=1S/C22H36N4O4.C8H13F.2C2H6/c1-5-24-20(28)15-26(4)22(29)21(17(2)3)25-13-14-30-19-11-7-6-9-18(19)10-8-12-23-16-27;1-3-5-6-7-8(9)4-2;2*1-2/h6-7,9,11,16-17,21,25H,5,8,10,12-15H2,1-4H3,(H,23,27)(H,24,28);3-5,8H,2,6-7H2,1H3;2*1-2H3/b;5-3+;;
InChIKeySMIRIJDZPNNCNT-WBFLYLAESA-N
MW608.88 g/mol
LogP5.87
Rot. Bonds19

About ethane;N-[2-(ethylamino)-2-oxoethyl]-2-[2-[2-(3-formamidopropyl)phenoxy]ethylamino]-N,3-dimethylbutanamide;(6E)-3-fluoroocta-1,6-diene

ethane;N-[2-(ethylamino)-2-oxoethyl]-2-[2-[2-(3-formamidopropyl)phenoxy]ethylamino]-N,3-dimethylbutanamide;(6E)-3-fluoroocta-1,6-diene (PubChem CID 143168627) has the molecular formula C34H61FN4O4 and a molecular weight of 608.88 g/mol. Its IUPAC name is ethane;N-[2-(ethylamino)-2-oxoethyl]-2-[2-[2-(3-formamidopropyl)phenoxy]ethylamino]-N,3-dimethylbutanamide;(6E)-3-fluoroocta-1,6-diene.

Molecular Properties

Compound Nameethane;N-[2-(ethylamino)-2-oxoethyl]-2-[2-[2-(3-formamidopropyl)phenoxy]ethylamino]-N,3-dimethylbutanamide;(6E)-3-fluoroocta-1,6-diene
PubChem CID143168627
Molecular FormulaC34H61FN4O4
Molecular Weight608.88 g/mol
Exact Mass608.47
IUPAC Nameethane;N-[2-(ethylamino)-2-oxoethyl]-2-[2-[2-(3-formamidopropyl)phenoxy]ethylamino]-N,3-dimethylbutanamide;(6E)-3-fluoroocta-1,6-diene
SMILESC=CC(F)CC/C=C/C.CC.CC.CCNC(=O)CN(C)C(=O)C(NCCOc1ccccc1CCCNC=O)C(C)C
InChIInChI=1S/C22H36N4O4.C8H13F.2C2H6/c1-5-24-20(28)15-26(4)22(29)21(17(2)3)25-13-14-30-19-11-7-6-9-18(19)10-8-12-23-16-27;1-3-5-6-7-8(9)4-2;2*1-2/h6-7,9,11,16-17,21,25H,5,8,10,12-15H2,1-4H3,(H,23,27)(H,24,28);3-5,8H,2,6-7H2,1H3;2*1-2H3/b;5-3+;;
InChIKeySMIRIJDZPNNCNT-WBFLYLAESA-N
XLogP5.87
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.88
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[5-chloro-2-(3-formamidopropyl)phenoxy]ethylamino]-3-ethyl-N-[2-(ethylamino)-2-oxoethyl]-N-methylpentanamide
CID 143168843
2-[2-[5-fluoro-2-[3-(methylamino)propyl]phenoxy]ethylamino]-N,3-dimethyl-N-[2-oxo-2-(2-oxoethylamino)ethyl]hexanamide
CID 143168489
2-[2-[2-[3-[(4-hydroxy-4-methylpentanoyl)amino]propyl]phenoxy]ethylamino]-N,3-dimethylpentanamide
CID 143377128
1-chloro-4-methylbenzene;formamide;2-[2-[2-[3-[(4-hydroxy-4-methylpentanoyl)amino]propyl]phenoxy]ethylamino]-N,3-dimethylpentanamide
CID 143377127
2-chloro-1-ethyl-4-methylbenzene;2-cyclopropyl-N-methyl-2-[2-[2-[3-[[2-(methylamino)acetyl]amino]propyl]phenoxy]ethylamino]-N-(2-oxoethyl)acetamide
CID 143168517
2-amino-N-[2-(ethylamino)-2-oxoethyl]-N,3-dimethylpentanamide;1-fluoro-4-methylbenzene;1-methyl-2-propan-2-yloxybenzene;N-propylformamide
CID 143168646
N-[3-[3-(2-methylphenoxy)propylcarbamoylamino]propyl]formamide
CID 108883904
3-[2-(2-amino-3-methylbutoxy)phenyl]propylcarbamic acid
CID 141201357
N-ethyl-3-[2-[(2-methoxyethylamino)methyl]phenoxy]propanamide
CID 63055805
1-(2,6-diethylphenyl)-3-[3-(2-ethoxyphenyl)propyl]urea
CID 44589284
4-(2-ethoxyphenoxy)-N-ethylbutanamide
CID 78781225
2-[[(E)-1-cyclopropyl-1-[3-[2-(3-formamidopropyl)-3-pyridinyl]propylamino]hept-2-en-2-yl]-methylamino]-N-ethylacetamide;4-ethylphenol
CID 145498835

Frequently Asked Questions

What is the IUPAC name of ethane;N-[2-(ethylamino)-2-oxoethyl]-2-[2-[2-(3-formamidopropyl)phenoxy]ethylamino]-N,3-dimethylbutanamide;(6E)-3-fluoroocta-1,6-diene?
The IUPAC name of ethane;N-[2-(ethylamino)-2-oxoethyl]-2-[2-[2-(3-formamidopropyl)phenoxy]ethylamino]-N,3-dimethylbutanamide;(6E)-3-fluoroocta-1,6-diene (CID 143168627) is ethane;N-[2-(ethylamino)-2-oxoethyl]-2-[2-[2-(3-formamidopropyl)phenoxy]ethylamino]-N,3-dimethylbutanamide;(6E)-3-fluoroocta-1,6-diene.
What is the SMILES notation for ethane;N-[2-(ethylamino)-2-oxoethyl]-2-[2-[2-(3-formamidopropyl)phenoxy]ethylamino]-N,3-dimethylbutanamide;(6E)-3-fluoroocta-1,6-diene?
The canonical SMILES for ethane;N-[2-(ethylamino)-2-oxoethyl]-2-[2-[2-(3-formamidopropyl)phenoxy]ethylamino]-N,3-dimethylbutanamide;(6E)-3-fluoroocta-1,6-diene is C=CC(F)CC/C=C/C.CC.CC.CCNC(=O)CN(C)C(=O)C(NCCOc1ccccc1CCCNC=O)C(C)C.
What is the InChIKey of ethane;N-[2-(ethylamino)-2-oxoethyl]-2-[2-[2-(3-formamidopropyl)phenoxy]ethylamino]-N,3-dimethylbutanamide;(6E)-3-fluoroocta-1,6-diene?
The InChIKey is SMIRIJDZPNNCNT-WBFLYLAESA-N. The full InChI is InChI=1S/C22H36N4O4.C8H13F.2C2H6/c1-5-24-20(28)15-26(4)22(29)21(17(2)3)25-13-14-30-19-11-7-6-9-18(19)10-8-12-23-16-27;1-3-5-6-7-8(9)4-2;2*1-2/h6-7,9,11,16-17,21,25H,5,8,10,12-15H2,1-4H3,(H,23,27)(H,24,28);3-5,8H,2,6-7H2,1H3;2*1-2H3/b;5-3+;;.
What are the key properties of ethane;N-[2-(ethylamino)-2-oxoethyl]-2-[2-[2-(3-formamidopropyl)phenoxy]ethylamino]-N,3-dimethylbutanamide;(6E)-3-fluoroocta-1,6-diene?
ethane;N-[2-(ethylamino)-2-oxoethyl]-2-[2-[2-(3-formamidopropyl)phenoxy]ethylamino]-N,3-dimethylbutanamide;(6E)-3-fluoroocta-1,6-diene has a molecular weight of 608.88 g/mol, XLogP of 5.87, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[2-(ethylamino)-2-oxoethyl]-2-[2-[2-(3-formamidopropyl)phenoxy]ethylamino]-N,3-dimethylbutanamide;(6E)-3-fluoroocta-1,6-diene is sourced from PubChem (CID 143168627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).