N-[2-[3-[2-[2-[[(Z)-1-cyclopropyl-2-methylhex-2-enyl]amino]ethoxy]-3-fluorophenyl]propylamino]-2-oxoethyl]propanamide

C26H40FN3O3 — CID 145498909

IUPACN-[2-[3-[2-[2-[[(Z)-1-cyclopropyl-2-methylhex-2-enyl]amino]ethoxy]-3-fluorophenyl]propylamino]-2-oxoethyl]propanamide
SMILESCCC/C=C(/C)C(NCCOc1c(F)cccc1CCCNC(=O)CNC(=O)CC)C1CC1
InChIInChI=1S/C26H40FN3O3/c1-4-6-9-19(3)25(20-13-14-20)29-16-17-33-26-21(10-7-12-22(26)27)11-8-15-28-24(32)18-30-23(31)5-2/h7,9-10,12,20,25,29H,4-6,8,11,13-18H2,1-3H3,(H,28,32)(H,30,31)/b19-9-
InChIKeyWSJYPWOVOYMSDG-OCKHKDLRSA-N
MW461.62 g/mol
LogP3.89
Rot. Bonds16

About N-[2-[3-[2-[2-[[(Z)-1-cyclopropyl-2-methylhex-2-enyl]amino]ethoxy]-3-fluorophenyl]propylamino]-2-oxoethyl]propanamide

N-[2-[3-[2-[2-[[(Z)-1-cyclopropyl-2-methylhex-2-enyl]amino]ethoxy]-3-fluorophenyl]propylamino]-2-oxoethyl]propanamide (PubChem CID 145498909) has the molecular formula C26H40FN3O3 and a molecular weight of 461.62 g/mol. Its IUPAC name is N-[2-[3-[2-[2-[[(Z)-1-cyclopropyl-2-methylhex-2-enyl]amino]ethoxy]-3-fluorophenyl]propylamino]-2-oxoethyl]propanamide.

Molecular Properties

Compound NameN-[2-[3-[2-[2-[[(Z)-1-cyclopropyl-2-methylhex-2-enyl]amino]ethoxy]-3-fluorophenyl]propylamino]-2-oxoethyl]propanamide
PubChem CID145498909
Molecular FormulaC26H40FN3O3
Molecular Weight461.62 g/mol
Exact Mass461.31
IUPAC NameN-[2-[3-[2-[2-[[(Z)-1-cyclopropyl-2-methylhex-2-enyl]amino]ethoxy]-3-fluorophenyl]propylamino]-2-oxoethyl]propanamide
SMILESCCC/C=C(/C)C(NCCOc1c(F)cccc1CCCNC(=O)CNC(=O)CC)C1CC1
InChIInChI=1S/C26H40FN3O3/c1-4-6-9-19(3)25(20-13-14-20)29-16-17-33-26-21(10-7-12-22(26)27)11-8-15-28-24(32)18-30-23(31)5-2/h7,9-10,12,20,25,29H,4-6,8,11,13-18H2,1-3H3,(H,28,32)(H,30,31)/b19-9-
InChIKeyWSJYPWOVOYMSDG-OCKHKDLRSA-N
XLogP3.89
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.62
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[2-[2-[[(Z)-1-cyclopropyl-2-methylhex-2-enyl]amino]ethoxy]-3-fluorophenyl]propylamino]-2-oxoethyl]propanamide?
The IUPAC name of N-[2-[3-[2-[2-[[(Z)-1-cyclopropyl-2-methylhex-2-enyl]amino]ethoxy]-3-fluorophenyl]propylamino]-2-oxoethyl]propanamide (CID 145498909) is N-[2-[3-[2-[2-[[(Z)-1-cyclopropyl-2-methylhex-2-enyl]amino]ethoxy]-3-fluorophenyl]propylamino]-2-oxoethyl]propanamide.
What is the SMILES notation for N-[2-[3-[2-[2-[[(Z)-1-cyclopropyl-2-methylhex-2-enyl]amino]ethoxy]-3-fluorophenyl]propylamino]-2-oxoethyl]propanamide?
The canonical SMILES for N-[2-[3-[2-[2-[[(Z)-1-cyclopropyl-2-methylhex-2-enyl]amino]ethoxy]-3-fluorophenyl]propylamino]-2-oxoethyl]propanamide is CCC/C=C(/C)C(NCCOc1c(F)cccc1CCCNC(=O)CNC(=O)CC)C1CC1.
What is the InChIKey of N-[2-[3-[2-[2-[[(Z)-1-cyclopropyl-2-methylhex-2-enyl]amino]ethoxy]-3-fluorophenyl]propylamino]-2-oxoethyl]propanamide?
The InChIKey is WSJYPWOVOYMSDG-OCKHKDLRSA-N. The full InChI is InChI=1S/C26H40FN3O3/c1-4-6-9-19(3)25(20-13-14-20)29-16-17-33-26-21(10-7-12-22(26)27)11-8-15-28-24(32)18-30-23(31)5-2/h7,9-10,12,20,25,29H,4-6,8,11,13-18H2,1-3H3,(H,28,32)(H,30,31)/b19-9-.
What are the key properties of N-[2-[3-[2-[2-[[(Z)-1-cyclopropyl-2-methylhex-2-enyl]amino]ethoxy]-3-fluorophenyl]propylamino]-2-oxoethyl]propanamide?
N-[2-[3-[2-[2-[[(Z)-1-cyclopropyl-2-methylhex-2-enyl]amino]ethoxy]-3-fluorophenyl]propylamino]-2-oxoethyl]propanamide has a molecular weight of 461.62 g/mol, XLogP of 3.89, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[2-[2-[[(Z)-1-cyclopropyl-2-methylhex-2-enyl]amino]ethoxy]-3-fluorophenyl]propylamino]-2-oxoethyl]propanamide is sourced from PubChem (CID 145498909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).