N-(3-amino-3-oxopropyl)-4-[[3-[4-[methyl(trifluoromethyl)amino]phenyl]-2-oxo-5,5-dipropylimidazolidin-1-yl]methyl]benzamide;ethylbenzene

C36H46F3N5O3 — CID 142904871

IUPACN-(3-amino-3-oxopropyl)-4-[[3-[4-[methyl(trifluoromethyl)amino]phenyl]-2-oxo-5,5-dipropylimidazolidin-1-yl]methyl]benzamide;ethylbenzene
SMILESCCCC1(CCC)CN(c2ccc(N(C)C(F)(F)F)cc2)C(=O)N1Cc1ccc(C(=O)NCCC(N)=O)cc1.CCc1ccccc1
InChIInChI=1S/C28H36F3N5O3.C8H10/c1-4-15-27(16-5-2)19-35(23-12-10-22(11-13-23)34(3)28(29,30)31)26(39)36(27)18-20-6-8-21(9-7-20)25(38)33-17-14-24(32)37;1-2-8-6-4-3-5-7-8/h6-13H,4-5,14-19H2,1-3H3,(H2,32,37)(H,33,38);3-7H,2H2,1H3
InChIKeyKCAVLCXEQNZIQN-UHFFFAOYSA-N
MW653.79 g/mol
LogP7.28
Rot. Bonds13

About N-(3-amino-3-oxopropyl)-4-[[3-[4-[methyl(trifluoromethyl)amino]phenyl]-2-oxo-5,5-dipropylimidazolidin-1-yl]methyl]benzamide;ethylbenzene

N-(3-amino-3-oxopropyl)-4-[[3-[4-[methyl(trifluoromethyl)amino]phenyl]-2-oxo-5,5-dipropylimidazolidin-1-yl]methyl]benzamide;ethylbenzene (PubChem CID 142904871) has the molecular formula C36H46F3N5O3 and a molecular weight of 653.79 g/mol. Its IUPAC name is N-(3-amino-3-oxopropyl)-4-[[3-[4-[methyl(trifluoromethyl)amino]phenyl]-2-oxo-5,5-dipropylimidazolidin-1-yl]methyl]benzamide;ethylbenzene.

Molecular Properties

Compound NameN-(3-amino-3-oxopropyl)-4-[[3-[4-[methyl(trifluoromethyl)amino]phenyl]-2-oxo-5,5-dipropylimidazolidin-1-yl]methyl]benzamide;ethylbenzene
PubChem CID142904871
Molecular FormulaC36H46F3N5O3
Molecular Weight653.79 g/mol
Exact Mass653.36
IUPAC NameN-(3-amino-3-oxopropyl)-4-[[3-[4-[methyl(trifluoromethyl)amino]phenyl]-2-oxo-5,5-dipropylimidazolidin-1-yl]methyl]benzamide;ethylbenzene
SMILESCCCC1(CCC)CN(c2ccc(N(C)C(F)(F)F)cc2)C(=O)N1Cc1ccc(C(=O)NCCC(N)=O)cc1.CCc1ccccc1
InChIInChI=1S/C28H36F3N5O3.C8H10/c1-4-15-27(16-5-2)19-35(23-12-10-22(11-13-23)34(3)28(29,30)31)26(39)36(27)18-20-6-8-21(9-7-20)25(38)33-17-14-24(32)37;1-2-8-6-4-3-5-7-8/h6-13H,4-5,14-19H2,1-3H3,(H2,32,37)(H,33,38);3-7H,2H2,1H3
InChIKeyKCAVLCXEQNZIQN-UHFFFAOYSA-N
XLogP7.28
TPSA98.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.79
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

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CID 10460660
N-(2-benzamidoethyl)-4-ethylbenzamide
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N-(3-amino-3-sulfanylidenepropyl)-4-ethylbenzamide
CID 62668181
4-ethyl-N-(2-phenylethyl)benzamide
CID 11841446
4-[(3-amino-3-oxopropyl)carbamoyl]benzoic acid
CID 43553914
3-[[4-[[9-tert-butyl-2,4-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]benzoyl]amino]propanoic acid
CID 10393857
3-[[4-[[8-tert-butyl-2-oxo-3-[4-(trifluoromethyl)phenyl]-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 58653107
3-[[4-[[8-tert-butyl-3-(2,4-difluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid
CID 10369631
N-[(Z)-N-aminocarbamohydrazonoyl]-4-[[8-benzyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]decan-1-yl]methyl]benzamide
CID 142904857
N-(2-benzamidoethyl)-4-(dimethylamino)benzamide
CID 38175898
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4-(dimethylamino)-N-[2-[(2-phenylacetyl)amino]ethyl]benzamide
CID 108540008

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-oxopropyl)-4-[[3-[4-[methyl(trifluoromethyl)amino]phenyl]-2-oxo-5,5-dipropylimidazolidin-1-yl]methyl]benzamide;ethylbenzene?
The IUPAC name of N-(3-amino-3-oxopropyl)-4-[[3-[4-[methyl(trifluoromethyl)amino]phenyl]-2-oxo-5,5-dipropylimidazolidin-1-yl]methyl]benzamide;ethylbenzene (CID 142904871) is N-(3-amino-3-oxopropyl)-4-[[3-[4-[methyl(trifluoromethyl)amino]phenyl]-2-oxo-5,5-dipropylimidazolidin-1-yl]methyl]benzamide;ethylbenzene.
What is the SMILES notation for N-(3-amino-3-oxopropyl)-4-[[3-[4-[methyl(trifluoromethyl)amino]phenyl]-2-oxo-5,5-dipropylimidazolidin-1-yl]methyl]benzamide;ethylbenzene?
The canonical SMILES for N-(3-amino-3-oxopropyl)-4-[[3-[4-[methyl(trifluoromethyl)amino]phenyl]-2-oxo-5,5-dipropylimidazolidin-1-yl]methyl]benzamide;ethylbenzene is CCCC1(CCC)CN(c2ccc(N(C)C(F)(F)F)cc2)C(=O)N1Cc1ccc(C(=O)NCCC(N)=O)cc1.CCc1ccccc1.
What is the InChIKey of N-(3-amino-3-oxopropyl)-4-[[3-[4-[methyl(trifluoromethyl)amino]phenyl]-2-oxo-5,5-dipropylimidazolidin-1-yl]methyl]benzamide;ethylbenzene?
The InChIKey is KCAVLCXEQNZIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F3N5O3.C8H10/c1-4-15-27(16-5-2)19-35(23-12-10-22(11-13-23)34(3)28(29,30)31)26(39)36(27)18-20-6-8-21(9-7-20)25(38)33-17-14-24(32)37;1-2-8-6-4-3-5-7-8/h6-13H,4-5,14-19H2,1-3H3,(H2,32,37)(H,33,38);3-7H,2H2,1H3.
What are the key properties of N-(3-amino-3-oxopropyl)-4-[[3-[4-[methyl(trifluoromethyl)amino]phenyl]-2-oxo-5,5-dipropylimidazolidin-1-yl]methyl]benzamide;ethylbenzene?
N-(3-amino-3-oxopropyl)-4-[[3-[4-[methyl(trifluoromethyl)amino]phenyl]-2-oxo-5,5-dipropylimidazolidin-1-yl]methyl]benzamide;ethylbenzene has a molecular weight of 653.79 g/mol, XLogP of 7.28, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-oxopropyl)-4-[[3-[4-[methyl(trifluoromethyl)amino]phenyl]-2-oxo-5,5-dipropylimidazolidin-1-yl]methyl]benzamide;ethylbenzene is sourced from PubChem (CID 142904871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).