N-[4-(dimethylamino)-3-[[2-ethylbutanoyl-[(1S)-1-phenylethyl]amino]methyl]phenyl]-3-fluorobenzamide

C30H36FN3O2 — CID 93128420

IUPACN-[4-(dimethylamino)-3-[[2-ethylbutanoyl-[(1S)-1-phenylethyl]amino]methyl]phenyl]-3-fluorobenzamide
SMILESCCC(CC)C(=O)N(Cc1cc(NC(=O)c2cccc(F)c2)ccc1N(C)C)[C@@H](C)c1ccccc1
InChIInChI=1S/C30H36FN3O2/c1-6-22(7-2)30(36)34(21(3)23-12-9-8-10-13-23)20-25-19-27(16-17-28(25)33(4)5)32-29(35)24-14-11-15-26(31)18-24/h8-19,21-22H,6-7,20H2,1-5H3,(H,32,35)/t21-/m0/s1
InChIKeyPEIVXNXEUBROSA-NRFANRHFSA-N
MW489.64 g/mol
LogP6.67
Rot. Bonds10

About N-[4-(dimethylamino)-3-[[2-ethylbutanoyl-[(1S)-1-phenylethyl]amino]methyl]phenyl]-3-fluorobenzamide

N-[4-(dimethylamino)-3-[[2-ethylbutanoyl-[(1S)-1-phenylethyl]amino]methyl]phenyl]-3-fluorobenzamide (PubChem CID 93128420) has the molecular formula C30H36FN3O2 and a molecular weight of 489.64 g/mol. Its IUPAC name is N-[4-(dimethylamino)-3-[[2-ethylbutanoyl-[(1S)-1-phenylethyl]amino]methyl]phenyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)-3-[[2-ethylbutanoyl-[(1S)-1-phenylethyl]amino]methyl]phenyl]-3-fluorobenzamide
PubChem CID93128420
Molecular FormulaC30H36FN3O2
Molecular Weight489.64 g/mol
Exact Mass489.28
IUPAC NameN-[4-(dimethylamino)-3-[[2-ethylbutanoyl-[(1S)-1-phenylethyl]amino]methyl]phenyl]-3-fluorobenzamide
SMILESCCC(CC)C(=O)N(Cc1cc(NC(=O)c2cccc(F)c2)ccc1N(C)C)[C@@H](C)c1ccccc1
InChIInChI=1S/C30H36FN3O2/c1-6-22(7-2)30(36)34(21(3)23-12-9-8-10-13-23)20-25-19-27(16-17-28(25)33(4)5)32-29(35)24-14-11-15-26(31)18-24/h8-19,21-22H,6-7,20H2,1-5H3,(H,32,35)/t21-/m0/s1
InChIKeyPEIVXNXEUBROSA-NRFANRHFSA-N
XLogP6.67
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.64
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-3-fluoro-N-[(1S)-1-phenylethyl]benzamide
CID 93128984
N-[[5-amino-2-(dimethylamino)phenyl]methyl]-2-ethyl-N-(1-phenylethyl)butanamide
CID 42815492
N-[4-(dimethylamino)-3-[[(4-fluorobenzoyl)-[(2R)-3-methylbutan-2-yl]amino]methyl]phenyl]-3-fluorobenzamide
CID 93128624
N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(2S)-3-methylbutan-2-yl]amino]methyl]phenyl]-3-fluorobenzamide
CID 93128643
N-[[2-(dimethylamino)-5-[(3-fluorobenzoyl)amino]phenyl]methyl]-3-methyl-N-[(2R)-3-methylbutan-2-yl]benzamide
CID 93129457
2-chloro-N-[4-(dimethylamino)-3-[[(4-fluorobenzoyl)-(1-phenylethyl)amino]methyl]phenyl]benzamide
CID 42816527
N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(1R)-1-phenylethyl]amino]methyl]phenyl]-4-methoxybenzamide
CID 93019418
N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-4-fluoro-N-[(1S)-1-phenylethyl]benzamide
CID 93128356
N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-4-fluoro-N-[(1S)-1-phenylethyl]benzamide
CID 93128283
2-chloro-N-[3-[[cyclopropanecarbonyl-[(1S)-1-phenylethyl]amino]methyl]-4-(dimethylamino)phenyl]benzamide
CID 93128344
N-[4-(dimethylamino)-3-[[2-(dimethylamino)ethyl-(4-fluorobenzoyl)amino]methyl]phenyl]-3-fluorobenzamide
CID 42817286
N-[[2-(dimethylamino)-5-(propanoylamino)phenyl]methyl]-4-methoxy-N-[(1S)-1-phenylethyl]benzamide
CID 93128295

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)-3-[[2-ethylbutanoyl-[(1S)-1-phenylethyl]amino]methyl]phenyl]-3-fluorobenzamide?
The IUPAC name of N-[4-(dimethylamino)-3-[[2-ethylbutanoyl-[(1S)-1-phenylethyl]amino]methyl]phenyl]-3-fluorobenzamide (CID 93128420) is N-[4-(dimethylamino)-3-[[2-ethylbutanoyl-[(1S)-1-phenylethyl]amino]methyl]phenyl]-3-fluorobenzamide.
What is the SMILES notation for N-[4-(dimethylamino)-3-[[2-ethylbutanoyl-[(1S)-1-phenylethyl]amino]methyl]phenyl]-3-fluorobenzamide?
The canonical SMILES for N-[4-(dimethylamino)-3-[[2-ethylbutanoyl-[(1S)-1-phenylethyl]amino]methyl]phenyl]-3-fluorobenzamide is CCC(CC)C(=O)N(Cc1cc(NC(=O)c2cccc(F)c2)ccc1N(C)C)[C@@H](C)c1ccccc1.
What is the InChIKey of N-[4-(dimethylamino)-3-[[2-ethylbutanoyl-[(1S)-1-phenylethyl]amino]methyl]phenyl]-3-fluorobenzamide?
The InChIKey is PEIVXNXEUBROSA-NRFANRHFSA-N. The full InChI is InChI=1S/C30H36FN3O2/c1-6-22(7-2)30(36)34(21(3)23-12-9-8-10-13-23)20-25-19-27(16-17-28(25)33(4)5)32-29(35)24-14-11-15-26(31)18-24/h8-19,21-22H,6-7,20H2,1-5H3,(H,32,35)/t21-/m0/s1.
What are the key properties of N-[4-(dimethylamino)-3-[[2-ethylbutanoyl-[(1S)-1-phenylethyl]amino]methyl]phenyl]-3-fluorobenzamide?
N-[4-(dimethylamino)-3-[[2-ethylbutanoyl-[(1S)-1-phenylethyl]amino]methyl]phenyl]-3-fluorobenzamide has a molecular weight of 489.64 g/mol, XLogP of 6.67, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)-3-[[2-ethylbutanoyl-[(1S)-1-phenylethyl]amino]methyl]phenyl]-3-fluorobenzamide is sourced from PubChem (CID 93128420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).