N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(1R)-1-phenylethyl]amino]methyl]phenyl]-4-methoxybenzamide

C30H37N3O3 — CID 93019418

IUPACN-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(1R)-1-phenylethyl]amino]methyl]phenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(N(C)C)c(CN(C(=O)C(C)(C)C)[C@H](C)c3ccccc3)c2)cc1
InChIInChI=1S/C30H37N3O3/c1-21(22-11-9-8-10-12-22)33(29(35)30(2,3)4)20-24-19-25(15-18-27(24)32(5)6)31-28(34)23-13-16-26(36-7)17-14-23/h8-19,21H,20H2,1-7H3,(H,31,34)/t21-/m1/s1
InChIKeyAXACWYFTKFVXMR-OAQYLSRUSA-N
MW487.64 g/mol
LogP6.15
Rot. Bonds8

About N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(1R)-1-phenylethyl]amino]methyl]phenyl]-4-methoxybenzamide

N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(1R)-1-phenylethyl]amino]methyl]phenyl]-4-methoxybenzamide (PubChem CID 93019418) has the molecular formula C30H37N3O3 and a molecular weight of 487.64 g/mol. Its IUPAC name is N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(1R)-1-phenylethyl]amino]methyl]phenyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(1R)-1-phenylethyl]amino]methyl]phenyl]-4-methoxybenzamide
PubChem CID93019418
Molecular FormulaC30H37N3O3
Molecular Weight487.64 g/mol
Exact Mass487.28
IUPAC NameN-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(1R)-1-phenylethyl]amino]methyl]phenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(N(C)C)c(CN(C(=O)C(C)(C)C)[C@H](C)c3ccccc3)c2)cc1
InChIInChI=1S/C30H37N3O3/c1-21(22-11-9-8-10-12-22)33(29(35)30(2,3)4)20-24-19-25(15-18-27(24)32(5)6)31-28(34)23-13-16-26(36-7)17-14-23/h8-19,21H,20H2,1-7H3,(H,31,34)/t21-/m1/s1
InChIKeyAXACWYFTKFVXMR-OAQYLSRUSA-N
XLogP6.15
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.64
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(1R)-1-phenylethyl]amino]methyl]phenyl]-2-methoxybenzamide
CID 93019440
N-[[5-[[(2R)-2-chloropropanoyl]amino]-2-(dimethylamino)phenyl]methyl]-2,2-dimethyl-N-[(1R)-1-phenylethyl]propanamide
CID 93019446
N-[[2-(dimethylamino)-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-2,2-dimethyl-N-[(1S)-1-phenylethyl]propanamide
CID 93019429
N-[[5-[(2-chloroacetyl)amino]-2-(dimethylamino)phenyl]methyl]-2,2-dimethyl-N-(1-phenylethyl)propanamide
CID 46111076
N-[[2-(dimethylamino)-5-(propanoylamino)phenyl]methyl]-4-methoxy-N-[(1S)-1-phenylethyl]benzamide
CID 93128295
3-chloro-N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(1R)-1-phenylethyl]amino]methyl]phenyl]-2,2-dimethylpropanamide
CID 93019428
N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-3,3-dimethyl-N-[(1R)-1-phenylethyl]butanamide
CID 93129389
N-[3-[[[(2S)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]-4-(dimethylamino)phenyl]-2-chlorobenzamide
CID 93128214
N-[4-(dimethylamino)-3-[[2-ethylbutanoyl-[(1S)-1-phenylethyl]amino]methyl]phenyl]-3-fluorobenzamide
CID 93128420
N-[3-[[[(2R)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]-4-(dimethylamino)phenyl]thiophene-2-carboxamide
CID 93128215
N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(2S)-3-methylbutan-2-yl]amino]methyl]phenyl]-3-fluorobenzamide
CID 93128643
N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-4-fluoro-N-[(1S)-1-phenylethyl]benzamide
CID 93128283

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(1R)-1-phenylethyl]amino]methyl]phenyl]-4-methoxybenzamide?
The IUPAC name of N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(1R)-1-phenylethyl]amino]methyl]phenyl]-4-methoxybenzamide (CID 93019418) is N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(1R)-1-phenylethyl]amino]methyl]phenyl]-4-methoxybenzamide.
What is the SMILES notation for N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(1R)-1-phenylethyl]amino]methyl]phenyl]-4-methoxybenzamide?
The canonical SMILES for N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(1R)-1-phenylethyl]amino]methyl]phenyl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2ccc(N(C)C)c(CN(C(=O)C(C)(C)C)[C@H](C)c3ccccc3)c2)cc1.
What is the InChIKey of N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(1R)-1-phenylethyl]amino]methyl]phenyl]-4-methoxybenzamide?
The InChIKey is AXACWYFTKFVXMR-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H37N3O3/c1-21(22-11-9-8-10-12-22)33(29(35)30(2,3)4)20-24-19-25(15-18-27(24)32(5)6)31-28(34)23-13-16-26(36-7)17-14-23/h8-19,21H,20H2,1-7H3,(H,31,34)/t21-/m1/s1.
What are the key properties of N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(1R)-1-phenylethyl]amino]methyl]phenyl]-4-methoxybenzamide?
N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(1R)-1-phenylethyl]amino]methyl]phenyl]-4-methoxybenzamide has a molecular weight of 487.64 g/mol, XLogP of 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(1R)-1-phenylethyl]amino]methyl]phenyl]-4-methoxybenzamide is sourced from PubChem (CID 93019418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).