N-[2-(ethylamino)ethyl]-N-[(3E,5Z)-6-(methylamino)hepta-3,5-dien-3-yl]formamide

C13H25N3O — CID 134406787

IUPACN-[2-(ethylamino)ethyl]-N-[(3E,5Z)-6-(methylamino)hepta-3,5-dien-3-yl]formamide
SMILESCCNCCN(C=O)/C(=C/C=C(/C)NC)CC
InChIInChI=1S/C13H25N3O/c1-5-13(8-7-12(3)14-4)16(11-17)10-9-15-6-2/h7-8,11,14-15H,5-6,9-10H2,1-4H3/b12-7-,13-8+
InChIKeyZXWCDCQELYCVCV-HAKHBUOSSA-N
MW239.36 g/mol
LogP1.47
Rot. Bonds9

About N-[2-(ethylamino)ethyl]-N-[(3E,5Z)-6-(methylamino)hepta-3,5-dien-3-yl]formamide

N-[2-(ethylamino)ethyl]-N-[(3E,5Z)-6-(methylamino)hepta-3,5-dien-3-yl]formamide (PubChem CID 134406787) has the molecular formula C13H25N3O and a molecular weight of 239.36 g/mol. Its IUPAC name is N-[2-(ethylamino)ethyl]-N-[(3E,5Z)-6-(methylamino)hepta-3,5-dien-3-yl]formamide.

Molecular Properties

Compound NameN-[2-(ethylamino)ethyl]-N-[(3E,5Z)-6-(methylamino)hepta-3,5-dien-3-yl]formamide
PubChem CID134406787
Molecular FormulaC13H25N3O
Molecular Weight239.36 g/mol
Exact Mass239.20
IUPAC NameN-[2-(ethylamino)ethyl]-N-[(3E,5Z)-6-(methylamino)hepta-3,5-dien-3-yl]formamide
SMILESCCNCCN(C=O)/C(=C/C=C(/C)NC)CC
InChIInChI=1S/C13H25N3O/c1-5-13(8-7-12(3)14-4)16(11-17)10-9-15-6-2/h7-8,11,14-15H,5-6,9-10H2,1-4H3/b12-7-,13-8+
InChIKeyZXWCDCQELYCVCV-HAKHBUOSSA-N
XLogP1.47
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(ethylamino)ethyl]-N-[(3E,5Z)-6-(methylamino)hepta-3,5-dien-3-yl]formamide?
The IUPAC name of N-[2-(ethylamino)ethyl]-N-[(3E,5Z)-6-(methylamino)hepta-3,5-dien-3-yl]formamide (CID 134406787) is N-[2-(ethylamino)ethyl]-N-[(3E,5Z)-6-(methylamino)hepta-3,5-dien-3-yl]formamide.
What is the SMILES notation for N-[2-(ethylamino)ethyl]-N-[(3E,5Z)-6-(methylamino)hepta-3,5-dien-3-yl]formamide?
The canonical SMILES for N-[2-(ethylamino)ethyl]-N-[(3E,5Z)-6-(methylamino)hepta-3,5-dien-3-yl]formamide is CCNCCN(C=O)/C(=C/C=C(/C)NC)CC.
What is the InChIKey of N-[2-(ethylamino)ethyl]-N-[(3E,5Z)-6-(methylamino)hepta-3,5-dien-3-yl]formamide?
The InChIKey is ZXWCDCQELYCVCV-HAKHBUOSSA-N. The full InChI is InChI=1S/C13H25N3O/c1-5-13(8-7-12(3)14-4)16(11-17)10-9-15-6-2/h7-8,11,14-15H,5-6,9-10H2,1-4H3/b12-7-,13-8+.
What are the key properties of N-[2-(ethylamino)ethyl]-N-[(3E,5Z)-6-(methylamino)hepta-3,5-dien-3-yl]formamide?
N-[2-(ethylamino)ethyl]-N-[(3E,5Z)-6-(methylamino)hepta-3,5-dien-3-yl]formamide has a molecular weight of 239.36 g/mol, XLogP of 1.47, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(ethylamino)ethyl]-N-[(3E,5Z)-6-(methylamino)hepta-3,5-dien-3-yl]formamide is sourced from PubChem (CID 134406787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).