N-[2-[3-[2-[2-[(1-cyclohexyl-2-methylprop-2-enyl)amino]ethoxy]-3-ethylphenyl]propylamino]-2-oxoethyl]propanamide;ethane;1-fluoro-4-methylbenzene

C37H58FN3O3 — CID 145499081

IUPACN-[2-[3-[2-[2-[(1-cyclohexyl-2-methylprop-2-enyl)amino]ethoxy]-3-ethylphenyl]propylamino]-2-oxoethyl]propanamide;ethane;1-fluoro-4-methylbenzene
SMILESC=C(C)C(NCCOc1c(CC)cccc1CCCNC(=O)CNC(=O)CC)C1CCCCC1.CC.Cc1ccc(F)cc1
InChIInChI=1S/C28H45N3O3.C7H7F.C2H6/c1-5-22-14-10-15-24(16-11-17-29-26(33)20-31-25(32)6-2)28(22)34-19-18-30-27(21(3)4)23-12-8-7-9-13-23;1-6-2-4-7(8)5-3-6;1-2/h10,14-15,23,27,30H,3,5-9,11-13,16-20H2,1-2,4H3,(H,29,33)(H,31,32);2-5H,1H3;1-2H3
InChIKeyNCCLTLZURLMTRU-UHFFFAOYSA-N
MW611.89 g/mol
LogP7.48
Rot. Bonds15

About N-[2-[3-[2-[2-[(1-cyclohexyl-2-methylprop-2-enyl)amino]ethoxy]-3-ethylphenyl]propylamino]-2-oxoethyl]propanamide;ethane;1-fluoro-4-methylbenzene

N-[2-[3-[2-[2-[(1-cyclohexyl-2-methylprop-2-enyl)amino]ethoxy]-3-ethylphenyl]propylamino]-2-oxoethyl]propanamide;ethane;1-fluoro-4-methylbenzene (PubChem CID 145499081) has the molecular formula C37H58FN3O3 and a molecular weight of 611.89 g/mol. Its IUPAC name is N-[2-[3-[2-[2-[(1-cyclohexyl-2-methylprop-2-enyl)amino]ethoxy]-3-ethylphenyl]propylamino]-2-oxoethyl]propanamide;ethane;1-fluoro-4-methylbenzene.

Molecular Properties

Compound NameN-[2-[3-[2-[2-[(1-cyclohexyl-2-methylprop-2-enyl)amino]ethoxy]-3-ethylphenyl]propylamino]-2-oxoethyl]propanamide;ethane;1-fluoro-4-methylbenzene
PubChem CID145499081
Molecular FormulaC37H58FN3O3
Molecular Weight611.89 g/mol
Exact Mass611.45
IUPAC NameN-[2-[3-[2-[2-[(1-cyclohexyl-2-methylprop-2-enyl)amino]ethoxy]-3-ethylphenyl]propylamino]-2-oxoethyl]propanamide;ethane;1-fluoro-4-methylbenzene
SMILESC=C(C)C(NCCOc1c(CC)cccc1CCCNC(=O)CNC(=O)CC)C1CCCCC1.CC.Cc1ccc(F)cc1
InChIInChI=1S/C28H45N3O3.C7H7F.C2H6/c1-5-22-14-10-15-24(16-11-17-29-26(33)20-31-25(32)6-2)28(22)34-19-18-30-27(21(3)4)23-12-8-7-9-13-23;1-6-2-4-7(8)5-3-6;1-2/h10,14-15,23,27,30H,3,5-9,11-13,16-20H2,1-2,4H3,(H,29,33)(H,31,32);2-5H,1H3;1-2H3
InChIKeyNCCLTLZURLMTRU-UHFFFAOYSA-N
XLogP7.48
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.89
LogP ≤ 57.48
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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Related Compounds

N-[2-[3-[2-[2-[[(Z)-1-cyclopropyl-2-methylhex-2-enyl]amino]ethoxy]-3-fluorophenyl]propylamino]-2-oxoethyl]propanamide
CID 145498909
N-[2-[[2-[3-(2-cyclobutyl-4-fluorophenyl)propylamino]-2-oxoethyl]amino]-2-oxoethyl]-2-cyclopropyl-N-methyl-2-(propylamino)acetamide;4-methylphenol
CID 145498782
2-chloro-1-ethyl-4-methylbenzene;2-cyclopropyl-N-methyl-2-[2-[2-[3-[[2-(methylamino)acetyl]amino]propyl]phenoxy]ethylamino]-N-(2-oxoethyl)acetamide
CID 143168517
N-[3-(4-fluorophenyl)propyl]-2-(4-methylphenyl)acetamide
CID 92684324
2-(4-fluorophenyl)-N-[3-(4-methylphenyl)propyl]acetamide
CID 100706292
N-[2-(cyclopentylamino)-2-oxoethyl]-2-(4-methylphenyl)acetamide
CID 112990904
N-(3-cyclohexyloxypropyl)-2-(4-methylphenoxy)acetamide
CID 134030025
2-(cyclooctylamino)-N-[2-(4-fluoroanilino)-2-oxoethyl]acetamide
CID 9265208
N-[2-(2-ethylphenoxy)ethyl]propanamide
CID 113099835
1-chloro-4-methylbenzene;2-[[2-[[(E)-1-cyclopropyl-1-(propylamino)hex-2-en-2-yl]-methylamino]acetyl]amino]-N-[3-(3,4-difluorophenyl)propyl]acetamide;ethane
CID 145498965
N-(3-cyclohexyloxypropyl)-2-(3-methylphenoxy)acetamide
CID 134029943
N-(3-methoxypropyl)-2-[[2-(4-methylphenoxy)acetyl]amino]acetamide
CID 112991225

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[2-[2-[(1-cyclohexyl-2-methylprop-2-enyl)amino]ethoxy]-3-ethylphenyl]propylamino]-2-oxoethyl]propanamide;ethane;1-fluoro-4-methylbenzene?
The IUPAC name of N-[2-[3-[2-[2-[(1-cyclohexyl-2-methylprop-2-enyl)amino]ethoxy]-3-ethylphenyl]propylamino]-2-oxoethyl]propanamide;ethane;1-fluoro-4-methylbenzene (CID 145499081) is N-[2-[3-[2-[2-[(1-cyclohexyl-2-methylprop-2-enyl)amino]ethoxy]-3-ethylphenyl]propylamino]-2-oxoethyl]propanamide;ethane;1-fluoro-4-methylbenzene.
What is the SMILES notation for N-[2-[3-[2-[2-[(1-cyclohexyl-2-methylprop-2-enyl)amino]ethoxy]-3-ethylphenyl]propylamino]-2-oxoethyl]propanamide;ethane;1-fluoro-4-methylbenzene?
The canonical SMILES for N-[2-[3-[2-[2-[(1-cyclohexyl-2-methylprop-2-enyl)amino]ethoxy]-3-ethylphenyl]propylamino]-2-oxoethyl]propanamide;ethane;1-fluoro-4-methylbenzene is C=C(C)C(NCCOc1c(CC)cccc1CCCNC(=O)CNC(=O)CC)C1CCCCC1.CC.Cc1ccc(F)cc1.
What is the InChIKey of N-[2-[3-[2-[2-[(1-cyclohexyl-2-methylprop-2-enyl)amino]ethoxy]-3-ethylphenyl]propylamino]-2-oxoethyl]propanamide;ethane;1-fluoro-4-methylbenzene?
The InChIKey is NCCLTLZURLMTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N3O3.C7H7F.C2H6/c1-5-22-14-10-15-24(16-11-17-29-26(33)20-31-25(32)6-2)28(22)34-19-18-30-27(21(3)4)23-12-8-7-9-13-23;1-6-2-4-7(8)5-3-6;1-2/h10,14-15,23,27,30H,3,5-9,11-13,16-20H2,1-2,4H3,(H,29,33)(H,31,32);2-5H,1H3;1-2H3.
What are the key properties of N-[2-[3-[2-[2-[(1-cyclohexyl-2-methylprop-2-enyl)amino]ethoxy]-3-ethylphenyl]propylamino]-2-oxoethyl]propanamide;ethane;1-fluoro-4-methylbenzene?
N-[2-[3-[2-[2-[(1-cyclohexyl-2-methylprop-2-enyl)amino]ethoxy]-3-ethylphenyl]propylamino]-2-oxoethyl]propanamide;ethane;1-fluoro-4-methylbenzene has a molecular weight of 611.89 g/mol, XLogP of 7.48, 15 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-[(1-cyclohexyl-2-methylprop-2-enyl)amino]ethoxy]-3-ethylphenyl]propylamino]-2-oxoethyl]propanamide;ethane;1-fluoro-4-methylbenzene is sourced from PubChem (CID 145499081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).