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

C29H33N3O2 — CID 42816293

IUPACN-benzyl-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N(Cc2ccccc2)Cc2cc(NC(=O)C3CCC3)ccc2N(C)C)c1
InChIInChI=1S/C29H33N3O2/c1-21-9-7-14-24(17-21)29(34)32(19-22-10-5-4-6-11-22)20-25-18-26(15-16-27(25)31(2)3)30-28(33)23-12-8-13-23/h4-7,9-11,14-18,23H,8,12-13,19-20H2,1-3H3,(H,30,33)
InChIKeyUQZBVHKISXFPJN-UHFFFAOYSA-N
MW455.60 g/mol
LogP5.64
Rot. Bonds8

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

N-benzyl-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-3-methylbenzamide (PubChem CID 42816293) has the molecular formula C29H33N3O2 and a molecular weight of 455.60 g/mol. Its IUPAC name is N-benzyl-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-benzyl-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-3-methylbenzamide
PubChem CID42816293
Molecular FormulaC29H33N3O2
Molecular Weight455.60 g/mol
Exact Mass455.26
IUPAC NameN-benzyl-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N(Cc2ccccc2)Cc2cc(NC(=O)C3CCC3)ccc2N(C)C)c1
InChIInChI=1S/C29H33N3O2/c1-21-9-7-14-24(17-21)29(34)32(19-22-10-5-4-6-11-22)20-25-18-26(15-16-27(25)31(2)3)30-28(33)23-12-8-13-23/h4-7,9-11,14-18,23H,8,12-13,19-20H2,1-3H3,(H,30,33)
InChIKeyUQZBVHKISXFPJN-UHFFFAOYSA-N
XLogP5.64
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 55.64
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-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(3-fluorophenyl)methyl]-3-methylbenzamide
CID 42817561
N-butan-2-yl-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-3-methylbenzamide
CID 42817281
N-benzyl-N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-3-methylbenzamide
CID 42816294
N-butan-2-yl-N-[[5-(cyclopropanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-3-methylbenzamide
CID 42817282
N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide
CID 42815654
N-benzyl-N-[[2-(dimethylamino)-5-(propanoylamino)phenyl]methyl]-3-fluorobenzamide
CID 42816290
N-(3-amino-2,2-dimethylpropyl)-N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]benzamide
CID 23823129
2-chloro-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-(2-methoxyethyl)benzamide
CID 46138326
2-chloro-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide
CID 93128311
N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93128683
2-chloro-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-cyclohexylbenzamide
CID 46138113
N-[4-(dimethylamino)-3-[[(2-methoxyacetyl)-(1-phenylethyl)amino]methyl]phenyl]cyclobutanecarboxamide
CID 46138710

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-3-methylbenzamide?
The IUPAC name of N-benzyl-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-3-methylbenzamide (CID 42816293) is N-benzyl-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-3-methylbenzamide.
What is the SMILES notation for N-benzyl-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-3-methylbenzamide?
The canonical SMILES for N-benzyl-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-3-methylbenzamide is Cc1cccc(C(=O)N(Cc2ccccc2)Cc2cc(NC(=O)C3CCC3)ccc2N(C)C)c1.
What is the InChIKey of N-benzyl-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-3-methylbenzamide?
The InChIKey is UQZBVHKISXFPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O2/c1-21-9-7-14-24(17-21)29(34)32(19-22-10-5-4-6-11-22)20-25-18-26(15-16-27(25)31(2)3)30-28(33)23-12-8-13-23/h4-7,9-11,14-18,23H,8,12-13,19-20H2,1-3H3,(H,30,33).
What are the key properties of N-benzyl-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-3-methylbenzamide?
N-benzyl-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-3-methylbenzamide has a molecular weight of 455.60 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-3-methylbenzamide is sourced from PubChem (CID 42816293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).