N-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-4-ethenylimino-4-(methylideneamino)-3-[1-(trifluoromethyl)cyclopropyl]butanamide

C22H29F3N4O2 — CID 165405418

IUPACN-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-4-ethenylimino-4-(methylideneamino)-3-[1-(trifluoromethyl)cyclopropyl]butanamide
SMILESC=C/N=C(\N=C)C(CC(=O)NCC(Cc1ccc(O)cc1)N(C)C)C1(C(F)(F)F)CC1
InChIInChI=1S/C22H29F3N4O2/c1-5-27-20(26-2)18(21(10-11-21)22(23,24)25)13-19(31)28-14-16(29(3)4)12-15-6-8-17(30)9-7-15/h5-9,16,18,30H,1-2,10-14H2,3-4H3,(H,28,31)/b27-20-
InChIKeyMTPXLAYRVOPEJQ-OOAXWGSJSA-N
MW438.49 g/mol
LogP3.57
Rot. Bonds10

About N-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-4-ethenylimino-4-(methylideneamino)-3-[1-(trifluoromethyl)cyclopropyl]butanamide

N-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-4-ethenylimino-4-(methylideneamino)-3-[1-(trifluoromethyl)cyclopropyl]butanamide (PubChem CID 165405418) has the molecular formula C22H29F3N4O2 and a molecular weight of 438.49 g/mol. Its IUPAC name is N-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-4-ethenylimino-4-(methylideneamino)-3-[1-(trifluoromethyl)cyclopropyl]butanamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-4-ethenylimino-4-(methylideneamino)-3-[1-(trifluoromethyl)cyclopropyl]butanamide
PubChem CID165405418
Molecular FormulaC22H29F3N4O2
Molecular Weight438.49 g/mol
Exact Mass438.22
IUPAC NameN-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-4-ethenylimino-4-(methylideneamino)-3-[1-(trifluoromethyl)cyclopropyl]butanamide
SMILESC=C/N=C(\N=C)C(CC(=O)NCC(Cc1ccc(O)cc1)N(C)C)C1(C(F)(F)F)CC1
InChIInChI=1S/C22H29F3N4O2/c1-5-27-20(26-2)18(21(10-11-21)22(23,24)25)13-19(31)28-14-16(29(3)4)12-15-6-8-17(30)9-7-15/h5-9,16,18,30H,1-2,10-14H2,3-4H3,(H,28,31)/b27-20-
InChIKeyMTPXLAYRVOPEJQ-OOAXWGSJSA-N
XLogP3.57
TPSA77.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
CID 175526140
(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(5-methylthiophen-2-yl)propanamide
CID 167623589
(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(5-methyl-3-pyridinyl)propanamide
CID 167623988
4-[(2S)-3-amino-2-(dimethylamino)propyl]phenol;N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
CID 167573804
[[amino-[4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]phenyl]methylidene]amino]methylideneazanium
CID 165405370
4-[2-(dimethylamino)-3-[[3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide
CID 175526182
(3S)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(1-methylcyclopropyl)-3-pyridin-3-ylpropanamide
CID 165404885
(3R)-N-[(2S)-2-(dimethylamino)-3-[4-hydroxy-2-(trifluoromethyl)phenyl]propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
CID 166025374
4-[(2S)-2-(dimethylamino)-3-[[3-pyrimidin-5-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide
CID 166025323
(3S)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
CID 166025401
4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-thiophen-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide
CID 167539142
4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(furan-3-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide
CID 166025468

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-4-ethenylimino-4-(methylideneamino)-3-[1-(trifluoromethyl)cyclopropyl]butanamide?
The IUPAC name of N-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-4-ethenylimino-4-(methylideneamino)-3-[1-(trifluoromethyl)cyclopropyl]butanamide (CID 165405418) is N-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-4-ethenylimino-4-(methylideneamino)-3-[1-(trifluoromethyl)cyclopropyl]butanamide.
What is the SMILES notation for N-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-4-ethenylimino-4-(methylideneamino)-3-[1-(trifluoromethyl)cyclopropyl]butanamide?
The canonical SMILES for N-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-4-ethenylimino-4-(methylideneamino)-3-[1-(trifluoromethyl)cyclopropyl]butanamide is C=C/N=C(\N=C)C(CC(=O)NCC(Cc1ccc(O)cc1)N(C)C)C1(C(F)(F)F)CC1.
What is the InChIKey of N-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-4-ethenylimino-4-(methylideneamino)-3-[1-(trifluoromethyl)cyclopropyl]butanamide?
The InChIKey is MTPXLAYRVOPEJQ-OOAXWGSJSA-N. The full InChI is InChI=1S/C22H29F3N4O2/c1-5-27-20(26-2)18(21(10-11-21)22(23,24)25)13-19(31)28-14-16(29(3)4)12-15-6-8-17(30)9-7-15/h5-9,16,18,30H,1-2,10-14H2,3-4H3,(H,28,31)/b27-20-.
What are the key properties of N-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-4-ethenylimino-4-(methylideneamino)-3-[1-(trifluoromethyl)cyclopropyl]butanamide?
N-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-4-ethenylimino-4-(methylideneamino)-3-[1-(trifluoromethyl)cyclopropyl]butanamide has a molecular weight of 438.49 g/mol, XLogP of 3.57, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-4-ethenylimino-4-(methylideneamino)-3-[1-(trifluoromethyl)cyclopropyl]butanamide is sourced from PubChem (CID 165405418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).