2-methyl-N-[2-[methyl-[(3E)-octa-3,7-dienyl]amino]ethyl]prop-2-enamide

C15H26N2O — CID 87095386

IUPAC2-methyl-N-[2-[methyl-[(3E)-octa-3,7-dienyl]amino]ethyl]prop-2-enamide
SMILESC=CCC/C=C/CCN(C)CCNC(=O)C(=C)C
InChIInChI=1S/C15H26N2O/c1-5-6-7-8-9-10-12-17(4)13-11-16-15(18)14(2)3/h5,8-9H,1-2,6-7,10-13H2,3-4H3,(H,16,18)/b9-8+
InChIKeyBDZDPKIVRJMCAL-CMDGGOBGSA-N
MW250.39 g/mol
LogP2.52
Rot. Bonds10

About 2-methyl-N-[2-[methyl-[(3E)-octa-3,7-dienyl]amino]ethyl]prop-2-enamide

2-methyl-N-[2-[methyl-[(3E)-octa-3,7-dienyl]amino]ethyl]prop-2-enamide (PubChem CID 87095386) has the molecular formula C15H26N2O and a molecular weight of 250.39 g/mol. Its IUPAC name is 2-methyl-N-[2-[methyl-[(3E)-octa-3,7-dienyl]amino]ethyl]prop-2-enamide.

Molecular Properties

Compound Name2-methyl-N-[2-[methyl-[(3E)-octa-3,7-dienyl]amino]ethyl]prop-2-enamide
PubChem CID87095386
Molecular FormulaC15H26N2O
Molecular Weight250.39 g/mol
Exact Mass250.20
IUPAC Name2-methyl-N-[2-[methyl-[(3E)-octa-3,7-dienyl]amino]ethyl]prop-2-enamide
SMILESC=CCC/C=C/CCN(C)CCNC(=O)C(=C)C
InChIInChI=1S/C15H26N2O/c1-5-6-7-8-9-10-12-17(4)13-11-16-15(18)14(2)3/h5,8-9H,1-2,6-7,10-13H2,3-4H3,(H,16,18)/b9-8+
InChIKeyBDZDPKIVRJMCAL-CMDGGOBGSA-N
XLogP2.52
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-[methyl-[(3E)-octa-3,7-dienyl]amino]ethyl]prop-2-enamide?
The IUPAC name of 2-methyl-N-[2-[methyl-[(3E)-octa-3,7-dienyl]amino]ethyl]prop-2-enamide (CID 87095386) is 2-methyl-N-[2-[methyl-[(3E)-octa-3,7-dienyl]amino]ethyl]prop-2-enamide.
What is the SMILES notation for 2-methyl-N-[2-[methyl-[(3E)-octa-3,7-dienyl]amino]ethyl]prop-2-enamide?
The canonical SMILES for 2-methyl-N-[2-[methyl-[(3E)-octa-3,7-dienyl]amino]ethyl]prop-2-enamide is C=CCC/C=C/CCN(C)CCNC(=O)C(=C)C.
What is the InChIKey of 2-methyl-N-[2-[methyl-[(3E)-octa-3,7-dienyl]amino]ethyl]prop-2-enamide?
The InChIKey is BDZDPKIVRJMCAL-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H26N2O/c1-5-6-7-8-9-10-12-17(4)13-11-16-15(18)14(2)3/h5,8-9H,1-2,6-7,10-13H2,3-4H3,(H,16,18)/b9-8+.
What are the key properties of 2-methyl-N-[2-[methyl-[(3E)-octa-3,7-dienyl]amino]ethyl]prop-2-enamide?
2-methyl-N-[2-[methyl-[(3E)-octa-3,7-dienyl]amino]ethyl]prop-2-enamide has a molecular weight of 250.39 g/mol, XLogP of 2.52, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-[methyl-[(3E)-octa-3,7-dienyl]amino]ethyl]prop-2-enamide is sourced from PubChem (CID 87095386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).