N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(3-fluorophenyl)methyl]-3-methylbenzamide

C29H32FN3O2 — CID 42817561

IUPACN-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(3-fluorophenyl)methyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N(Cc2cccc(F)c2)Cc2cc(NC(=O)C3CCC3)ccc2N(C)C)c1
InChIInChI=1S/C29H32FN3O2/c1-20-7-4-11-23(15-20)29(35)33(18-21-8-5-12-25(30)16-21)19-24-17-26(13-14-27(24)32(2)3)31-28(34)22-9-6-10-22/h4-5,7-8,11-17,22H,6,9-10,18-19H2,1-3H3,(H,31,34)
InChIKeyIKUMMMUNYPQCKY-UHFFFAOYSA-N
MW473.59 g/mol
LogP5.78
Rot. Bonds8

About N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(3-fluorophenyl)methyl]-3-methylbenzamide

N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(3-fluorophenyl)methyl]-3-methylbenzamide (PubChem CID 42817561) has the molecular formula C29H32FN3O2 and a molecular weight of 473.59 g/mol. Its IUPAC name is N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(3-fluorophenyl)methyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(3-fluorophenyl)methyl]-3-methylbenzamide
PubChem CID42817561
Molecular FormulaC29H32FN3O2
Molecular Weight473.59 g/mol
Exact Mass473.25
IUPAC NameN-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(3-fluorophenyl)methyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N(Cc2cccc(F)c2)Cc2cc(NC(=O)C3CCC3)ccc2N(C)C)c1
InChIInChI=1S/C29H32FN3O2/c1-20-7-4-11-23(15-20)29(35)33(18-21-8-5-12-25(30)16-21)19-24-17-26(13-14-27(24)32(2)3)31-28(34)22-9-6-10-22/h4-5,7-8,11-17,22H,6,9-10,18-19H2,1-3H3,(H,31,34)
InChIKeyIKUMMMUNYPQCKY-UHFFFAOYSA-N
XLogP5.78
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.59
LogP ≤ 55.78
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-benzyl-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-3-methylbenzamide
CID 42816293
N-butan-2-yl-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-3-methylbenzamide
CID 42817281
N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide
CID 42815654
N-butan-2-yl-N-[[5-(cyclopropanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-3-methylbenzamide
CID 42817282
N-benzyl-N-[[2-(dimethylamino)-5-(propanoylamino)phenyl]methyl]-3-fluorobenzamide
CID 42816290
N-benzyl-N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-3-methylbenzamide
CID 42816294
N-(3-amino-2,2-dimethylpropyl)-N-[[2-chloro-5-(cyclopropanecarbonylamino)phenyl]methyl]-3-fluorobenzamide
CID 23795138
N-[[2-(dimethylamino)-5-[(3-fluorobenzoyl)amino]phenyl]methyl]-3-methyl-N-[(2R)-3-methylbutan-2-yl]benzamide
CID 93129457
4-N-(3-fluorophenyl)-1-N-[(3-methylphenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109148115
N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93128683
N-(3-amino-2,2-dimethylpropyl)-N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]benzamide
CID 23823129
N-[4-(dimethylamino)-3-[[2-(dimethylamino)ethyl-(4-fluorobenzoyl)amino]methyl]phenyl]-3-fluorobenzamide
CID 42817286

Frequently Asked Questions

What is the IUPAC name of N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(3-fluorophenyl)methyl]-3-methylbenzamide?
The IUPAC name of N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(3-fluorophenyl)methyl]-3-methylbenzamide (CID 42817561) is N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(3-fluorophenyl)methyl]-3-methylbenzamide.
What is the SMILES notation for N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(3-fluorophenyl)methyl]-3-methylbenzamide?
The canonical SMILES for N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(3-fluorophenyl)methyl]-3-methylbenzamide is Cc1cccc(C(=O)N(Cc2cccc(F)c2)Cc2cc(NC(=O)C3CCC3)ccc2N(C)C)c1.
What is the InChIKey of N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(3-fluorophenyl)methyl]-3-methylbenzamide?
The InChIKey is IKUMMMUNYPQCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O2/c1-20-7-4-11-23(15-20)29(35)33(18-21-8-5-12-25(30)16-21)19-24-17-26(13-14-27(24)32(2)3)31-28(34)22-9-6-10-22/h4-5,7-8,11-17,22H,6,9-10,18-19H2,1-3H3,(H,31,34).
What are the key properties of N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(3-fluorophenyl)methyl]-3-methylbenzamide?
N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(3-fluorophenyl)methyl]-3-methylbenzamide has a molecular weight of 473.59 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(3-fluorophenyl)methyl]-3-methylbenzamide is sourced from PubChem (CID 42817561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).