(Z)-N-[3-[3-[dodecyl(ethyl)amino]propyl-methylamino]propyl]-4-[2-(fluoromethyl)cyclohexa-1,5-dien-1-yl]hex-4-enamide

C34H62FN3O — CID 166101137

IUPAC(Z)-N-[3-[3-[dodecyl(ethyl)amino]propyl-methylamino]propyl]-4-[2-(fluoromethyl)cyclohexa-1,5-dien-1-yl]hex-4-enamide
SMILESC/C=C(/CCC(=O)NCCCN(C)CCCN(CC)CCCCCCCCCCCC)C1=C(CF)CCC=C1
InChIInChI=1S/C34H62FN3O/c1-5-8-9-10-11-12-13-14-15-18-28-38(7-3)29-20-27-37(4)26-19-25-36-34(39)24-23-31(6-2)33-22-17-16-21-32(33)30-35/h6,17,22H,5,7-16,18-21,23-30H2,1-4H3,(H,36,39)/b31-6-
InChIKeySCSCMHMWWGXTJH-SVRKQYBGSA-N
MW547.89 g/mol
LogP8.40
Rot. Bonds25

About (Z)-N-[3-[3-[dodecyl(ethyl)amino]propyl-methylamino]propyl]-4-[2-(fluoromethyl)cyclohexa-1,5-dien-1-yl]hex-4-enamide

(Z)-N-[3-[3-[dodecyl(ethyl)amino]propyl-methylamino]propyl]-4-[2-(fluoromethyl)cyclohexa-1,5-dien-1-yl]hex-4-enamide (PubChem CID 166101137) has the molecular formula C34H62FN3O and a molecular weight of 547.89 g/mol. Its IUPAC name is (Z)-N-[3-[3-[dodecyl(ethyl)amino]propyl-methylamino]propyl]-4-[2-(fluoromethyl)cyclohexa-1,5-dien-1-yl]hex-4-enamide.

Molecular Properties

Compound Name(Z)-N-[3-[3-[dodecyl(ethyl)amino]propyl-methylamino]propyl]-4-[2-(fluoromethyl)cyclohexa-1,5-dien-1-yl]hex-4-enamide
PubChem CID166101137
Molecular FormulaC34H62FN3O
Molecular Weight547.89 g/mol
Exact Mass547.49
IUPAC Name(Z)-N-[3-[3-[dodecyl(ethyl)amino]propyl-methylamino]propyl]-4-[2-(fluoromethyl)cyclohexa-1,5-dien-1-yl]hex-4-enamide
SMILESC/C=C(/CCC(=O)NCCCN(C)CCCN(CC)CCCCCCCCCCCC)C1=C(CF)CCC=C1
InChIInChI=1S/C34H62FN3O/c1-5-8-9-10-11-12-13-14-15-18-28-38(7-3)29-20-27-37(4)26-19-25-36-34(39)24-23-31(6-2)33-22-17-16-21-32(33)30-35/h6,17,22H,5,7-16,18-21,23-30H2,1-4H3,(H,36,39)/b31-6-
InChIKeySCSCMHMWWGXTJH-SVRKQYBGSA-N
XLogP8.40
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.89
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[3-[3-[dodecyl(ethyl)amino]propyl-methylamino]propyl]-4-[2-(fluoromethyl)cyclohexa-1,5-dien-1-yl]hex-4-enamide?
The IUPAC name of (Z)-N-[3-[3-[dodecyl(ethyl)amino]propyl-methylamino]propyl]-4-[2-(fluoromethyl)cyclohexa-1,5-dien-1-yl]hex-4-enamide (CID 166101137) is (Z)-N-[3-[3-[dodecyl(ethyl)amino]propyl-methylamino]propyl]-4-[2-(fluoromethyl)cyclohexa-1,5-dien-1-yl]hex-4-enamide.
What is the SMILES notation for (Z)-N-[3-[3-[dodecyl(ethyl)amino]propyl-methylamino]propyl]-4-[2-(fluoromethyl)cyclohexa-1,5-dien-1-yl]hex-4-enamide?
The canonical SMILES for (Z)-N-[3-[3-[dodecyl(ethyl)amino]propyl-methylamino]propyl]-4-[2-(fluoromethyl)cyclohexa-1,5-dien-1-yl]hex-4-enamide is C/C=C(/CCC(=O)NCCCN(C)CCCN(CC)CCCCCCCCCCCC)C1=C(CF)CCC=C1.
What is the InChIKey of (Z)-N-[3-[3-[dodecyl(ethyl)amino]propyl-methylamino]propyl]-4-[2-(fluoromethyl)cyclohexa-1,5-dien-1-yl]hex-4-enamide?
The InChIKey is SCSCMHMWWGXTJH-SVRKQYBGSA-N. The full InChI is InChI=1S/C34H62FN3O/c1-5-8-9-10-11-12-13-14-15-18-28-38(7-3)29-20-27-37(4)26-19-25-36-34(39)24-23-31(6-2)33-22-17-16-21-32(33)30-35/h6,17,22H,5,7-16,18-21,23-30H2,1-4H3,(H,36,39)/b31-6-.
What are the key properties of (Z)-N-[3-[3-[dodecyl(ethyl)amino]propyl-methylamino]propyl]-4-[2-(fluoromethyl)cyclohexa-1,5-dien-1-yl]hex-4-enamide?
(Z)-N-[3-[3-[dodecyl(ethyl)amino]propyl-methylamino]propyl]-4-[2-(fluoromethyl)cyclohexa-1,5-dien-1-yl]hex-4-enamide has a molecular weight of 547.89 g/mol, XLogP of 8.40, 25 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[3-[3-[dodecyl(ethyl)amino]propyl-methylamino]propyl]-4-[2-(fluoromethyl)cyclohexa-1,5-dien-1-yl]hex-4-enamide is sourced from PubChem (CID 166101137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).