N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-ethyl-N-[(3-fluorophenyl)methyl]butanamide

C26H37FN4O2 — CID 42817574

IUPACN-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-ethyl-N-[(3-fluorophenyl)methyl]butanamide
SMILESCCC(CC)C(=O)N(Cc1cccc(F)c1)Cc1cc(NC(=O)NC(C)C)ccc1N(C)C
InChIInChI=1S/C26H37FN4O2/c1-7-20(8-2)25(32)31(16-19-10-9-11-22(27)14-19)17-21-15-23(12-13-24(21)30(5)6)29-26(33)28-18(3)4/h9-15,18,20H,7-8,16-17H2,1-6H3,(H2,28,29,33)
InChIKeyTZMVPNSWYZAFLO-UHFFFAOYSA-N
MW456.61 g/mol
LogP5.39
Rot. Bonds10

About N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-ethyl-N-[(3-fluorophenyl)methyl]butanamide

N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-ethyl-N-[(3-fluorophenyl)methyl]butanamide (PubChem CID 42817574) has the molecular formula C26H37FN4O2 and a molecular weight of 456.61 g/mol. Its IUPAC name is N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-ethyl-N-[(3-fluorophenyl)methyl]butanamide.

Molecular Properties

Compound NameN-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-ethyl-N-[(3-fluorophenyl)methyl]butanamide
PubChem CID42817574
Molecular FormulaC26H37FN4O2
Molecular Weight456.61 g/mol
Exact Mass456.29
IUPAC NameN-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-ethyl-N-[(3-fluorophenyl)methyl]butanamide
SMILESCCC(CC)C(=O)N(Cc1cccc(F)c1)Cc1cc(NC(=O)NC(C)C)ccc1N(C)C
InChIInChI=1S/C26H37FN4O2/c1-7-20(8-2)25(32)31(16-19-10-9-11-22(27)14-19)17-21-15-23(12-13-24(21)30(5)6)29-26(33)28-18(3)4/h9-15,18,20H,7-8,16-17H2,1-6H3,(H2,28,29,33)
InChIKeyTZMVPNSWYZAFLO-UHFFFAOYSA-N
XLogP5.39
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.61
LogP ≤ 55.39
H-Bond Donors ≤ 52
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-butan-2-yl-N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-methylpropanamide
CID 42669755
N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-N-propylfuran-2-carboxamide
CID 83273891
N-butan-2-yl-N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide
CID 24718396
N-benzyl-N-[[2-(dimethylamino)-5-(propanoylamino)phenyl]methyl]-3-fluorobenzamide
CID 42816290
N-[3-[[benzyl(propan-2-ylcarbamoyl)amino]methyl]-4-(dimethylamino)phenyl]propanamide
CID 83283392
N-[4-(dimethylamino)-3-[[2-ethylbutanoyl(furan-2-ylmethyl)amino]methyl]phenyl]furan-2-carboxamide
CID 42817244
N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-4-fluoro-N-[(1S)-1-phenylethyl]benzamide
CID 93128356
N-[4-(dimethylamino)-3-[[2-ethylbutanoyl-[(1S)-1-phenylethyl]amino]methyl]phenyl]-3-fluorobenzamide
CID 93128420
N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-[(3-fluorophenyl)methyl]propanamide
CID 83283205
N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-[(3-fluorophenyl)methyl]-2,2-dimethylpropanamide
CID 42817578
N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(3-fluorophenyl)methyl]-3-methylbenzamide
CID 42817561
1-[4-[[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111286432

Frequently Asked Questions

What is the IUPAC name of N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-ethyl-N-[(3-fluorophenyl)methyl]butanamide?
The IUPAC name of N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-ethyl-N-[(3-fluorophenyl)methyl]butanamide (CID 42817574) is N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-ethyl-N-[(3-fluorophenyl)methyl]butanamide.
What is the SMILES notation for N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-ethyl-N-[(3-fluorophenyl)methyl]butanamide?
The canonical SMILES for N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-ethyl-N-[(3-fluorophenyl)methyl]butanamide is CCC(CC)C(=O)N(Cc1cccc(F)c1)Cc1cc(NC(=O)NC(C)C)ccc1N(C)C.
What is the InChIKey of N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-ethyl-N-[(3-fluorophenyl)methyl]butanamide?
The InChIKey is TZMVPNSWYZAFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37FN4O2/c1-7-20(8-2)25(32)31(16-19-10-9-11-22(27)14-19)17-21-15-23(12-13-24(21)30(5)6)29-26(33)28-18(3)4/h9-15,18,20H,7-8,16-17H2,1-6H3,(H2,28,29,33).
What are the key properties of N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-ethyl-N-[(3-fluorophenyl)methyl]butanamide?
N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-ethyl-N-[(3-fluorophenyl)methyl]butanamide has a molecular weight of 456.61 g/mol, XLogP of 5.39, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-ethyl-N-[(3-fluorophenyl)methyl]butanamide is sourced from PubChem (CID 42817574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).