1-[5-[1-(cyclobutylmethylamino)ethyl]-2-ethyl-3-(trifluoromethyl)phenyl]propan-1-one;ethane;(Z)-N-[(Z)-ethylideneamino]-2-methylbutan-1-imine;1-(3-methoxycyclobutyl)-3-methylbenzene

C40H62F3N3O2 — CID 172588967

IUPAC1-[5-[1-(cyclobutylmethylamino)ethyl]-2-ethyl-3-(trifluoromethyl)phenyl]propan-1-one;ethane;(Z)-N-[(Z)-ethylideneamino]-2-methylbutan-1-imine;1-(3-methoxycyclobutyl)-3-methylbenzene
SMILESC/C=N\N=C/C(C)CC.CC.CCC(=O)c1cc(C(C)NCC2CCC2)cc(C(F)(F)F)c1CC.COC1CC(c2cccc(C)c2)C1
InChIInChI=1S/C19H26F3NO.C12H16O.C7H14N2.C2H6/c1-4-15-16(18(24)5-2)9-14(10-17(15)19(20,21)22)12(3)23-11-13-7-6-8-13;1-9-4-3-5-10(6-9)11-7-12(8-11)13-2;1-4-7(3)6-9-8-5-2;1-2/h9-10,12-13,23H,4-8,11H2,1-3H3;3-6,11-12H,7-8H2,1-2H3;5-7H,4H2,1-3H3;1-2H3/b;;8-5-,9-6-;
InChIKeyKOGRNPHNBWXULQ-BYKYXJRESA-N
MW673.95 g/mol
LogP11.33
Rot. Bonds12

About 1-[5-[1-(cyclobutylmethylamino)ethyl]-2-ethyl-3-(trifluoromethyl)phenyl]propan-1-one;ethane;(Z)-N-[(Z)-ethylideneamino]-2-methylbutan-1-imine;1-(3-methoxycyclobutyl)-3-methylbenzene

1-[5-[1-(cyclobutylmethylamino)ethyl]-2-ethyl-3-(trifluoromethyl)phenyl]propan-1-one;ethane;(Z)-N-[(Z)-ethylideneamino]-2-methylbutan-1-imine;1-(3-methoxycyclobutyl)-3-methylbenzene (PubChem CID 172588967) has the molecular formula C40H62F3N3O2 and a molecular weight of 673.95 g/mol. Its IUPAC name is 1-[5-[1-(cyclobutylmethylamino)ethyl]-2-ethyl-3-(trifluoromethyl)phenyl]propan-1-one;ethane;(Z)-N-[(Z)-ethylideneamino]-2-methylbutan-1-imine;1-(3-methoxycyclobutyl)-3-methylbenzene.

Molecular Properties

Compound Name1-[5-[1-(cyclobutylmethylamino)ethyl]-2-ethyl-3-(trifluoromethyl)phenyl]propan-1-one;ethane;(Z)-N-[(Z)-ethylideneamino]-2-methylbutan-1-imine;1-(3-methoxycyclobutyl)-3-methylbenzene
PubChem CID172588967
Molecular FormulaC40H62F3N3O2
Molecular Weight673.95 g/mol
Exact Mass673.48
IUPAC Name1-[5-[1-(cyclobutylmethylamino)ethyl]-2-ethyl-3-(trifluoromethyl)phenyl]propan-1-one;ethane;(Z)-N-[(Z)-ethylideneamino]-2-methylbutan-1-imine;1-(3-methoxycyclobutyl)-3-methylbenzene
SMILESC/C=N\N=C/C(C)CC.CC.CCC(=O)c1cc(C(C)NCC2CCC2)cc(C(F)(F)F)c1CC.COC1CC(c2cccc(C)c2)C1
InChIInChI=1S/C19H26F3NO.C12H16O.C7H14N2.C2H6/c1-4-15-16(18(24)5-2)9-14(10-17(15)19(20,21)22)12(3)23-11-13-7-6-8-13;1-9-4-3-5-10(6-9)11-7-12(8-11)13-2;1-4-7(3)6-9-8-5-2;1-2/h9-10,12-13,23H,4-8,11H2,1-3H3;3-6,11-12H,7-8H2,1-2H3;5-7H,4H2,1-3H3;1-2H3/b;;8-5-,9-6-;
InChIKeyKOGRNPHNBWXULQ-BYKYXJRESA-N
XLogP11.33
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.95
LogP ≤ 511.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[5-[1-(cyclobutylmethylamino)ethyl]-2-ethyl-3-(trifluoromethyl)phenyl]propan-1-one;ethane;(Z)-N-[(Z)-ethylideneamino]-2-methylbutan-1-imine;1-(3-methoxycyclobutyl)-3-methylbenzene with MolForge

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Related Compounds

1-[5-[1-(cyclobutylmethylamino)ethyl]-3-[difluoro(phosphanyl)methyl]-2-ethylphenyl]propan-1-one
CID 172589090
2-(cyclobutylmethylamino)-2-[3-(1,1-difluoroethyl)-4-ethyl-5-propanoylphenyl]acetic acid
CID 172589085
(1S)-N-(cyclopentylmethyl)-1-(3-methylphenyl)ethanamine
CID 81364259
(1R)-N-(cycloheptylmethyl)-1-(3-methylphenyl)ethanamine
CID 81363930
1-[5-[(cyclobutylmethylamino)methyl]-2-ethyl-3-fluorophenyl]propan-1-one
CID 172589028
3-[[1-[3-(trifluoromethyl)phenyl]ethylamino]methyl]cyclohexan-1-ol
CID 103785891
N-[(4-ethylcyclohexyl)methyl]-1-(3-methylphenyl)ethanamine
CID 55191785
(1S)-N-(cyclobutylmethyl)-1-(4-methoxyphenyl)ethanamine
CID 81371090
1-(3-cyclobutylphenyl)-N-ethylethanamine
CID 114602707
3-[1-(cyclobutylmethylamino)ethyl]phenol
CID 43298395
3-[1-(cyclobutylmethylamino)ethyl]benzonitrile
CID 43775260
(3R,5R)-3-N-(cyclopropylmethyl)-5-(3-methylphenyl)-1-N-propan-2-ylpiperidine-1,3-dicarboxamide
CID 92999274

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-(cyclobutylmethylamino)ethyl]-2-ethyl-3-(trifluoromethyl)phenyl]propan-1-one;ethane;(Z)-N-[(Z)-ethylideneamino]-2-methylbutan-1-imine;1-(3-methoxycyclobutyl)-3-methylbenzene?
The IUPAC name of 1-[5-[1-(cyclobutylmethylamino)ethyl]-2-ethyl-3-(trifluoromethyl)phenyl]propan-1-one;ethane;(Z)-N-[(Z)-ethylideneamino]-2-methylbutan-1-imine;1-(3-methoxycyclobutyl)-3-methylbenzene (CID 172588967) is 1-[5-[1-(cyclobutylmethylamino)ethyl]-2-ethyl-3-(trifluoromethyl)phenyl]propan-1-one;ethane;(Z)-N-[(Z)-ethylideneamino]-2-methylbutan-1-imine;1-(3-methoxycyclobutyl)-3-methylbenzene.
What is the SMILES notation for 1-[5-[1-(cyclobutylmethylamino)ethyl]-2-ethyl-3-(trifluoromethyl)phenyl]propan-1-one;ethane;(Z)-N-[(Z)-ethylideneamino]-2-methylbutan-1-imine;1-(3-methoxycyclobutyl)-3-methylbenzene?
The canonical SMILES for 1-[5-[1-(cyclobutylmethylamino)ethyl]-2-ethyl-3-(trifluoromethyl)phenyl]propan-1-one;ethane;(Z)-N-[(Z)-ethylideneamino]-2-methylbutan-1-imine;1-(3-methoxycyclobutyl)-3-methylbenzene is C/C=N\N=C/C(C)CC.CC.CCC(=O)c1cc(C(C)NCC2CCC2)cc(C(F)(F)F)c1CC.COC1CC(c2cccc(C)c2)C1.
What is the InChIKey of 1-[5-[1-(cyclobutylmethylamino)ethyl]-2-ethyl-3-(trifluoromethyl)phenyl]propan-1-one;ethane;(Z)-N-[(Z)-ethylideneamino]-2-methylbutan-1-imine;1-(3-methoxycyclobutyl)-3-methylbenzene?
The InChIKey is KOGRNPHNBWXULQ-BYKYXJRESA-N. The full InChI is InChI=1S/C19H26F3NO.C12H16O.C7H14N2.C2H6/c1-4-15-16(18(24)5-2)9-14(10-17(15)19(20,21)22)12(3)23-11-13-7-6-8-13;1-9-4-3-5-10(6-9)11-7-12(8-11)13-2;1-4-7(3)6-9-8-5-2;1-2/h9-10,12-13,23H,4-8,11H2,1-3H3;3-6,11-12H,7-8H2,1-2H3;5-7H,4H2,1-3H3;1-2H3/b;;8-5-,9-6-;.
What are the key properties of 1-[5-[1-(cyclobutylmethylamino)ethyl]-2-ethyl-3-(trifluoromethyl)phenyl]propan-1-one;ethane;(Z)-N-[(Z)-ethylideneamino]-2-methylbutan-1-imine;1-(3-methoxycyclobutyl)-3-methylbenzene?
1-[5-[1-(cyclobutylmethylamino)ethyl]-2-ethyl-3-(trifluoromethyl)phenyl]propan-1-one;ethane;(Z)-N-[(Z)-ethylideneamino]-2-methylbutan-1-imine;1-(3-methoxycyclobutyl)-3-methylbenzene has a molecular weight of 673.95 g/mol, XLogP of 11.33, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-(cyclobutylmethylamino)ethyl]-2-ethyl-3-(trifluoromethyl)phenyl]propan-1-one;ethane;(Z)-N-[(Z)-ethylideneamino]-2-methylbutan-1-imine;1-(3-methoxycyclobutyl)-3-methylbenzene is sourced from PubChem (CID 172588967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).