N-ethyl-N'-[(2Z,4E)-4-(2-propoxyethoxy)cycloocta-2,4-dien-7-yn-1-yl]ethane-1,2-diamine

C17H28N2O2 — CID 142959121

IUPACN-ethyl-N'-[(2Z,4E)-4-(2-propoxyethoxy)cycloocta-2,4-dien-7-yn-1-yl]ethane-1,2-diamine
SMILESCCCOCCOC1=C/CC#CC(NCCNCC)/C=C\1
InChIInChI=1S/C17H28N2O2/c1-3-13-20-14-15-21-17-8-6-5-7-16(9-10-17)19-12-11-18-4-2/h8-10,16,18-19H,3-4,6,11-15H2,1-2H3/b10-9-,17-8+
InChIKeyROFNIZGNWYOCPX-QBYMHUFYSA-N
MW292.42 g/mol
LogP1.84
Rot. Bonds11

About N-ethyl-N'-[(2Z,4E)-4-(2-propoxyethoxy)cycloocta-2,4-dien-7-yn-1-yl]ethane-1,2-diamine

N-ethyl-N'-[(2Z,4E)-4-(2-propoxyethoxy)cycloocta-2,4-dien-7-yn-1-yl]ethane-1,2-diamine (PubChem CID 142959121) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is N-ethyl-N'-[(2Z,4E)-4-(2-propoxyethoxy)cycloocta-2,4-dien-7-yn-1-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-ethyl-N'-[(2Z,4E)-4-(2-propoxyethoxy)cycloocta-2,4-dien-7-yn-1-yl]ethane-1,2-diamine
PubChem CID142959121
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC NameN-ethyl-N'-[(2Z,4E)-4-(2-propoxyethoxy)cycloocta-2,4-dien-7-yn-1-yl]ethane-1,2-diamine
SMILESCCCOCCOC1=C/CC#CC(NCCNCC)/C=C\1
InChIInChI=1S/C17H28N2O2/c1-3-13-20-14-15-21-17-8-6-5-7-16(9-10-17)19-12-11-18-4-2/h8-10,16,18-19H,3-4,6,11-15H2,1-2H3/b10-9-,17-8+
InChIKeyROFNIZGNWYOCPX-QBYMHUFYSA-N
XLogP1.84
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(2Z,4E)-4-(2-propoxyethoxy)cycloocta-2,4-dien-7-yn-1-yl]ethane-1,2-diamine?
The IUPAC name of N-ethyl-N'-[(2Z,4E)-4-(2-propoxyethoxy)cycloocta-2,4-dien-7-yn-1-yl]ethane-1,2-diamine (CID 142959121) is N-ethyl-N'-[(2Z,4E)-4-(2-propoxyethoxy)cycloocta-2,4-dien-7-yn-1-yl]ethane-1,2-diamine.
What is the SMILES notation for N-ethyl-N'-[(2Z,4E)-4-(2-propoxyethoxy)cycloocta-2,4-dien-7-yn-1-yl]ethane-1,2-diamine?
The canonical SMILES for N-ethyl-N'-[(2Z,4E)-4-(2-propoxyethoxy)cycloocta-2,4-dien-7-yn-1-yl]ethane-1,2-diamine is CCCOCCOC1=C/CC#CC(NCCNCC)/C=C\1.
What is the InChIKey of N-ethyl-N'-[(2Z,4E)-4-(2-propoxyethoxy)cycloocta-2,4-dien-7-yn-1-yl]ethane-1,2-diamine?
The InChIKey is ROFNIZGNWYOCPX-QBYMHUFYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-3-13-20-14-15-21-17-8-6-5-7-16(9-10-17)19-12-11-18-4-2/h8-10,16,18-19H,3-4,6,11-15H2,1-2H3/b10-9-,17-8+.
What are the key properties of N-ethyl-N'-[(2Z,4E)-4-(2-propoxyethoxy)cycloocta-2,4-dien-7-yn-1-yl]ethane-1,2-diamine?
N-ethyl-N'-[(2Z,4E)-4-(2-propoxyethoxy)cycloocta-2,4-dien-7-yn-1-yl]ethane-1,2-diamine has a molecular weight of 292.42 g/mol, XLogP of 1.84, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(2Z,4E)-4-(2-propoxyethoxy)cycloocta-2,4-dien-7-yn-1-yl]ethane-1,2-diamine is sourced from PubChem (CID 142959121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).