N-[2-[2-[2-(3-dodecyl-2,5-dioxopyrrol-1-yl)ethylamino]ethylamino]ethyl]-2-methylbutanamide

C27H50N4O3 — CID 20576079

IUPACN-[2-[2-[2-(3-dodecyl-2,5-dioxopyrrol-1-yl)ethylamino]ethylamino]ethyl]-2-methylbutanamide
SMILESCCCCCCCCCCCCC1=CC(=O)N(CCNCCNCCNC(=O)C(C)CC)C1=O
InChIInChI=1S/C27H50N4O3/c1-4-6-7-8-9-10-11-12-13-14-15-24-22-25(32)31(27(24)34)21-20-29-17-16-28-18-19-30-26(33)23(3)5-2/h22-23,28-29H,4-21H2,1-3H3,(H,30,33)
InChIKeyHCRAFKOWAJJSMF-UHFFFAOYSA-N
MW478.72 g/mol
LogP3.93
Rot. Bonds22

About N-[2-[2-[2-(3-dodecyl-2,5-dioxopyrrol-1-yl)ethylamino]ethylamino]ethyl]-2-methylbutanamide

N-[2-[2-[2-(3-dodecyl-2,5-dioxopyrrol-1-yl)ethylamino]ethylamino]ethyl]-2-methylbutanamide (PubChem CID 20576079) has the molecular formula C27H50N4O3 and a molecular weight of 478.72 g/mol. Its IUPAC name is N-[2-[2-[2-(3-dodecyl-2,5-dioxopyrrol-1-yl)ethylamino]ethylamino]ethyl]-2-methylbutanamide.

Molecular Properties

Compound NameN-[2-[2-[2-(3-dodecyl-2,5-dioxopyrrol-1-yl)ethylamino]ethylamino]ethyl]-2-methylbutanamide
PubChem CID20576079
Molecular FormulaC27H50N4O3
Molecular Weight478.72 g/mol
Exact Mass478.39
IUPAC NameN-[2-[2-[2-(3-dodecyl-2,5-dioxopyrrol-1-yl)ethylamino]ethylamino]ethyl]-2-methylbutanamide
SMILESCCCCCCCCCCCCC1=CC(=O)N(CCNCCNCCNC(=O)C(C)CC)C1=O
InChIInChI=1S/C27H50N4O3/c1-4-6-7-8-9-10-11-12-13-14-15-24-22-25(32)31(27(24)34)21-20-29-17-16-28-18-19-30-26(33)23(3)5-2/h22-23,28-29H,4-21H2,1-3H3,(H,30,33)
InChIKeyHCRAFKOWAJJSMF-UHFFFAOYSA-N
XLogP3.93
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.72
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-(3-dodecyl-2,5-dioxopyrrol-1-yl)ethylamino]ethylamino]ethyl]-2-methylbutanamide?
The IUPAC name of N-[2-[2-[2-(3-dodecyl-2,5-dioxopyrrol-1-yl)ethylamino]ethylamino]ethyl]-2-methylbutanamide (CID 20576079) is N-[2-[2-[2-(3-dodecyl-2,5-dioxopyrrol-1-yl)ethylamino]ethylamino]ethyl]-2-methylbutanamide.
What is the SMILES notation for N-[2-[2-[2-(3-dodecyl-2,5-dioxopyrrol-1-yl)ethylamino]ethylamino]ethyl]-2-methylbutanamide?
The canonical SMILES for N-[2-[2-[2-(3-dodecyl-2,5-dioxopyrrol-1-yl)ethylamino]ethylamino]ethyl]-2-methylbutanamide is CCCCCCCCCCCCC1=CC(=O)N(CCNCCNCCNC(=O)C(C)CC)C1=O.
What is the InChIKey of N-[2-[2-[2-(3-dodecyl-2,5-dioxopyrrol-1-yl)ethylamino]ethylamino]ethyl]-2-methylbutanamide?
The InChIKey is HCRAFKOWAJJSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50N4O3/c1-4-6-7-8-9-10-11-12-13-14-15-24-22-25(32)31(27(24)34)21-20-29-17-16-28-18-19-30-26(33)23(3)5-2/h22-23,28-29H,4-21H2,1-3H3,(H,30,33).
What are the key properties of N-[2-[2-[2-(3-dodecyl-2,5-dioxopyrrol-1-yl)ethylamino]ethylamino]ethyl]-2-methylbutanamide?
N-[2-[2-[2-(3-dodecyl-2,5-dioxopyrrol-1-yl)ethylamino]ethylamino]ethyl]-2-methylbutanamide has a molecular weight of 478.72 g/mol, XLogP of 3.93, 22 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-(3-dodecyl-2,5-dioxopyrrol-1-yl)ethylamino]ethylamino]ethyl]-2-methylbutanamide is sourced from PubChem (CID 20576079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).