N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-4-fluoro-N-[(1S)-1-phenylethyl]benzamide

C27H30FN3O3 — CID 93128283

IUPACN-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-4-fluoro-N-[(1S)-1-phenylethyl]benzamide
SMILESCOCC(=O)Nc1ccc(N(C)C)c(CN(C(=O)c2ccc(F)cc2)[C@@H](C)c2ccccc2)c1
InChIInChI=1S/C27H30FN3O3/c1-19(20-8-6-5-7-9-20)31(27(33)21-10-12-23(28)13-11-21)17-22-16-24(29-26(32)18-34-4)14-15-25(22)30(2)3/h5-16,19H,17-18H2,1-4H3,(H,29,32)/t19-/m0/s1
InChIKeyHWOGHHRLRSFUFZ-IBGZPJMESA-N
MW463.55 g/mol
LogP4.88
Rot. Bonds9

About N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-4-fluoro-N-[(1S)-1-phenylethyl]benzamide

N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-4-fluoro-N-[(1S)-1-phenylethyl]benzamide (PubChem CID 93128283) has the molecular formula C27H30FN3O3 and a molecular weight of 463.55 g/mol. Its IUPAC name is N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-4-fluoro-N-[(1S)-1-phenylethyl]benzamide.

Molecular Properties

Compound NameN-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-4-fluoro-N-[(1S)-1-phenylethyl]benzamide
PubChem CID93128283
Molecular FormulaC27H30FN3O3
Molecular Weight463.55 g/mol
Exact Mass463.23
IUPAC NameN-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-4-fluoro-N-[(1S)-1-phenylethyl]benzamide
SMILESCOCC(=O)Nc1ccc(N(C)C)c(CN(C(=O)c2ccc(F)cc2)[C@@H](C)c2ccccc2)c1
InChIInChI=1S/C27H30FN3O3/c1-19(20-8-6-5-7-9-20)31(27(33)21-10-12-23(28)13-11-21)17-22-16-24(29-26(32)18-34-4)14-15-25(22)30(2)3/h5-16,19H,17-18H2,1-4H3,(H,29,32)/t19-/m0/s1
InChIKeyHWOGHHRLRSFUFZ-IBGZPJMESA-N
XLogP4.88
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 54.88
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]-3-fluoro-N-[(1S)-1-phenylethyl]benzamide
CID 93128984
N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-4-fluoro-N-[(1S)-1-phenylethyl]benzamide
CID 93128356
2-chloro-N-[4-(dimethylamino)-3-[[(4-fluorobenzoyl)-(1-phenylethyl)amino]methyl]phenyl]benzamide
CID 42816527
N-[[2-(dimethylamino)-5-(propanoylamino)phenyl]methyl]-4-methoxy-N-[(1S)-1-phenylethyl]benzamide
CID 93128295
N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-3,3-dimethyl-N-[(1R)-1-phenylethyl]butanamide
CID 93129389
(2S)-N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]-2-phenylbutanamide
CID 93129438
N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-4-fluoro-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 93128620
N-[[2-(dimethylamino)-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-2,2-dimethyl-N-[(1S)-1-phenylethyl]propanamide
CID 93019429
N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-2-methyl-N-[(2R)-3-methylbutan-2-yl]propanamide
CID 93128606
2-chloro-N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-N-[(1R)-1-phenylethyl]benzamide
CID 93128314
N-[4-(dimethylamino)-3-[[(2-methoxyacetyl)-(1-phenylethyl)amino]methyl]phenyl]cyclobutanecarboxamide
CID 46138710
N-[[5-[(2-chloroacetyl)amino]-2-(dimethylamino)phenyl]methyl]-2,2-dimethyl-N-(1-phenylethyl)propanamide
CID 46111076

Frequently Asked Questions

What is the IUPAC name of N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-4-fluoro-N-[(1S)-1-phenylethyl]benzamide?
The IUPAC name of N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-4-fluoro-N-[(1S)-1-phenylethyl]benzamide (CID 93128283) is N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-4-fluoro-N-[(1S)-1-phenylethyl]benzamide.
What is the SMILES notation for N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-4-fluoro-N-[(1S)-1-phenylethyl]benzamide?
The canonical SMILES for N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-4-fluoro-N-[(1S)-1-phenylethyl]benzamide is COCC(=O)Nc1ccc(N(C)C)c(CN(C(=O)c2ccc(F)cc2)[C@@H](C)c2ccccc2)c1.
What is the InChIKey of N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-4-fluoro-N-[(1S)-1-phenylethyl]benzamide?
The InChIKey is HWOGHHRLRSFUFZ-IBGZPJMESA-N. The full InChI is InChI=1S/C27H30FN3O3/c1-19(20-8-6-5-7-9-20)31(27(33)21-10-12-23(28)13-11-21)17-22-16-24(29-26(32)18-34-4)14-15-25(22)30(2)3/h5-16,19H,17-18H2,1-4H3,(H,29,32)/t19-/m0/s1.
What are the key properties of N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-4-fluoro-N-[(1S)-1-phenylethyl]benzamide?
N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-4-fluoro-N-[(1S)-1-phenylethyl]benzamide has a molecular weight of 463.55 g/mol, XLogP of 4.88, 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-[(2-methoxyacetyl)amino]phenyl]methyl]-4-fluoro-N-[(1S)-1-phenylethyl]benzamide is sourced from PubChem (CID 93128283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).