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

C30H37N3O2 — CID 42816294

IUPACN-benzyl-N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N(Cc2ccccc2)Cc2cc(NC(=O)CC(C)(C)C)ccc2N(C)C)c1
InChIInChI=1S/C30H37N3O2/c1-22-11-10-14-24(17-22)29(35)33(20-23-12-8-7-9-13-23)21-25-18-26(15-16-27(25)32(5)6)31-28(34)19-30(2,3)4/h7-18H,19-21H2,1-6H3,(H,31,34)
InChIKeyNSWQQGYBHJCHHA-UHFFFAOYSA-N
MW471.65 g/mol
LogP6.28
Rot. Bonds8

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

N-benzyl-N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-3-methylbenzamide (PubChem CID 42816294) has the molecular formula C30H37N3O2 and a molecular weight of 471.65 g/mol. Its IUPAC name is N-benzyl-N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-benzyl-N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-3-methylbenzamide
PubChem CID42816294
Molecular FormulaC30H37N3O2
Molecular Weight471.65 g/mol
Exact Mass471.29
IUPAC NameN-benzyl-N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N(Cc2ccccc2)Cc2cc(NC(=O)CC(C)(C)C)ccc2N(C)C)c1
InChIInChI=1S/C30H37N3O2/c1-22-11-10-14-24(17-22)29(35)33(20-23-12-8-7-9-13-23)21-25-18-26(15-16-27(25)32(5)6)31-28(34)19-30(2,3)4/h7-18H,19-21H2,1-6H3,(H,31,34)
InChIKeyNSWQQGYBHJCHHA-UHFFFAOYSA-N
XLogP6.28
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.65
LogP ≤ 56.28
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-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93128683
N-benzyl-N-[[2-(dimethylamino)-5-(propanoylamino)phenyl]methyl]-3-fluorobenzamide
CID 42816290
N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(3-fluorophenyl)methyl]-3-methylbenzamide
CID 42817561
N-[4-(dimethylamino)-3-[[3,3-dimethylbutanoyl(2-methylpropyl)amino]methyl]phenyl]-3,3-dimethylbutanamide
CID 42816828
N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-4-methoxybenzamide
CID 46138736
N-benzyl-N-[4-[2-(3-methylanilino)-2-oxoethyl]phenyl]benzamide
CID 46046062
N-[4-(dimethylamino)-3-[[[(1S)-1-phenylethyl]-(propan-2-ylcarbamoyl)amino]methyl]phenyl]-3,3-dimethylbutanamide
CID 93129484
N-[3-[[benzyl(propan-2-ylcarbamoyl)amino]methyl]-4-(dimethylamino)phenyl]propanamide
CID 83283392
N-benzyl-N-(2-fluoroethyl)-3-methylbenzamide
CID 11500020
2-chloro-N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93128725
N-benzyl-N-ethyl-3-(propanoylamino)benzamide
CID 17309573

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-3-methylbenzamide?
The IUPAC name of N-benzyl-N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-3-methylbenzamide (CID 42816294) is N-benzyl-N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-3-methylbenzamide.
What is the SMILES notation for N-benzyl-N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-3-methylbenzamide?
The canonical SMILES for N-benzyl-N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-3-methylbenzamide is Cc1cccc(C(=O)N(Cc2ccccc2)Cc2cc(NC(=O)CC(C)(C)C)ccc2N(C)C)c1.
What is the InChIKey of N-benzyl-N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-3-methylbenzamide?
The InChIKey is NSWQQGYBHJCHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O2/c1-22-11-10-14-24(17-22)29(35)33(20-23-12-8-7-9-13-23)21-25-18-26(15-16-27(25)32(5)6)31-28(34)19-30(2,3)4/h7-18H,19-21H2,1-6H3,(H,31,34).
What are the key properties of N-benzyl-N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-3-methylbenzamide?
N-benzyl-N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-3-methylbenzamide has a molecular weight of 471.65 g/mol, XLogP of 6.28, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-3-methylbenzamide is sourced from PubChem (CID 42816294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).