N-[[2-(dimethylamino)-5-(propanoylamino)phenyl]methyl]-4-methoxy-N-[(1S)-1-phenylethyl]benzamide

C28H33N3O3 — CID 93128295

IUPACN-[[2-(dimethylamino)-5-(propanoylamino)phenyl]methyl]-4-methoxy-N-[(1S)-1-phenylethyl]benzamide
SMILESCCC(=O)Nc1ccc(N(C)C)c(CN(C(=O)c2ccc(OC)cc2)[C@@H](C)c2ccccc2)c1
InChIInChI=1S/C28H33N3O3/c1-6-27(32)29-24-14-17-26(30(3)4)23(18-24)19-31(20(2)21-10-8-7-9-11-21)28(33)22-12-15-25(34-5)16-13-22/h7-18,20H,6,19H2,1-5H3,(H,29,32)/t20-/m0/s1
InChIKeyZDQXGYPYFYKHOC-FQEVSTJZSA-N
MW459.59 g/mol
LogP5.51
Rot. Bonds9

About N-[[2-(dimethylamino)-5-(propanoylamino)phenyl]methyl]-4-methoxy-N-[(1S)-1-phenylethyl]benzamide

N-[[2-(dimethylamino)-5-(propanoylamino)phenyl]methyl]-4-methoxy-N-[(1S)-1-phenylethyl]benzamide (PubChem CID 93128295) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is N-[[2-(dimethylamino)-5-(propanoylamino)phenyl]methyl]-4-methoxy-N-[(1S)-1-phenylethyl]benzamide.

Molecular Properties

Compound NameN-[[2-(dimethylamino)-5-(propanoylamino)phenyl]methyl]-4-methoxy-N-[(1S)-1-phenylethyl]benzamide
PubChem CID93128295
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC NameN-[[2-(dimethylamino)-5-(propanoylamino)phenyl]methyl]-4-methoxy-N-[(1S)-1-phenylethyl]benzamide
SMILESCCC(=O)Nc1ccc(N(C)C)c(CN(C(=O)c2ccc(OC)cc2)[C@@H](C)c2ccccc2)c1
InChIInChI=1S/C28H33N3O3/c1-6-27(32)29-24-14-17-26(30(3)4)23(18-24)19-31(20(2)21-10-8-7-9-11-21)28(33)22-12-15-25(34-5)16-13-22/h7-18,20H,6,19H2,1-5H3,(H,29,32)/t20-/m0/s1
InChIKeyZDQXGYPYFYKHOC-FQEVSTJZSA-N
XLogP5.51
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 55.51
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-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-4-fluoro-N-[(1S)-1-phenylethyl]benzamide
CID 93128283
N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(1R)-1-phenylethyl]amino]methyl]phenyl]-4-methoxybenzamide
CID 93019418
N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-4-methoxy-N-propan-2-ylbenzamide
CID 42816381
N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-4-fluoro-N-[(1S)-1-phenylethyl]benzamide
CID 93128356
N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-3-fluoro-N-[(1S)-1-phenylethyl]benzamide
CID 93128984
N-[3-[[[(2S)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]-4-(dimethylamino)phenyl]-2-chlorobenzamide
CID 93128214
N-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]-4-methoxy-N-(3-methylbutan-2-yl)benzamide
CID 42816979
N-[4-(dimethylamino)-3-[[1-phenylethyl-(2-thiophen-2-ylacetyl)amino]methyl]phenyl]propanamide
CID 42817485
2-chloro-N-[4-(dimethylamino)-3-[[(4-fluorobenzoyl)-(1-phenylethyl)amino]methyl]phenyl]benzamide
CID 42816527
N-[3-[[[(2R)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]-4-(dimethylamino)phenyl]thiophene-2-carboxamide
CID 93128215
N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-3,3-dimethyl-N-[(1R)-1-phenylethyl]butanamide
CID 93129389
2-chloro-N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-N-[(1R)-1-phenylethyl]benzamide
CID 93128314

Frequently Asked Questions

What is the IUPAC name of N-[[2-(dimethylamino)-5-(propanoylamino)phenyl]methyl]-4-methoxy-N-[(1S)-1-phenylethyl]benzamide?
The IUPAC name of N-[[2-(dimethylamino)-5-(propanoylamino)phenyl]methyl]-4-methoxy-N-[(1S)-1-phenylethyl]benzamide (CID 93128295) is N-[[2-(dimethylamino)-5-(propanoylamino)phenyl]methyl]-4-methoxy-N-[(1S)-1-phenylethyl]benzamide.
What is the SMILES notation for N-[[2-(dimethylamino)-5-(propanoylamino)phenyl]methyl]-4-methoxy-N-[(1S)-1-phenylethyl]benzamide?
The canonical SMILES for N-[[2-(dimethylamino)-5-(propanoylamino)phenyl]methyl]-4-methoxy-N-[(1S)-1-phenylethyl]benzamide is CCC(=O)Nc1ccc(N(C)C)c(CN(C(=O)c2ccc(OC)cc2)[C@@H](C)c2ccccc2)c1.
What is the InChIKey of N-[[2-(dimethylamino)-5-(propanoylamino)phenyl]methyl]-4-methoxy-N-[(1S)-1-phenylethyl]benzamide?
The InChIKey is ZDQXGYPYFYKHOC-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-6-27(32)29-24-14-17-26(30(3)4)23(18-24)19-31(20(2)21-10-8-7-9-11-21)28(33)22-12-15-25(34-5)16-13-22/h7-18,20H,6,19H2,1-5H3,(H,29,32)/t20-/m0/s1.
What are the key properties of N-[[2-(dimethylamino)-5-(propanoylamino)phenyl]methyl]-4-methoxy-N-[(1S)-1-phenylethyl]benzamide?
N-[[2-(dimethylamino)-5-(propanoylamino)phenyl]methyl]-4-methoxy-N-[(1S)-1-phenylethyl]benzamide has a molecular weight of 459.59 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(dimethylamino)-5-(propanoylamino)phenyl]methyl]-4-methoxy-N-[(1S)-1-phenylethyl]benzamide is sourced from PubChem (CID 93128295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).