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

C28H33FN4O2 — CID 93128356

IUPACN-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-4-fluoro-N-[(1S)-1-phenylethyl]benzamide
SMILESCC(C)NC(=O)Nc1ccc(N(C)C)c(CN(C(=O)c2ccc(F)cc2)[C@@H](C)c2ccccc2)c1
InChIInChI=1S/C28H33FN4O2/c1-19(2)30-28(35)31-25-15-16-26(32(4)5)23(17-25)18-33(20(3)21-9-7-6-8-10-21)27(34)22-11-13-24(29)14-12-22/h6-17,19-20H,18H2,1-5H3,(H2,30,31,35)/t20-/m0/s1
InChIKeyCOMDYYLSGAZPJV-FQEVSTJZSA-N
MW476.60 g/mol
LogP5.83
Rot. Bonds8

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

N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-4-fluoro-N-[(1S)-1-phenylethyl]benzamide (PubChem CID 93128356) has the molecular formula C28H33FN4O2 and a molecular weight of 476.60 g/mol. Its IUPAC name is N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-4-fluoro-N-[(1S)-1-phenylethyl]benzamide.

Molecular Properties

Compound NameN-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-4-fluoro-N-[(1S)-1-phenylethyl]benzamide
PubChem CID93128356
Molecular FormulaC28H33FN4O2
Molecular Weight476.60 g/mol
Exact Mass476.26
IUPAC NameN-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-4-fluoro-N-[(1S)-1-phenylethyl]benzamide
SMILESCC(C)NC(=O)Nc1ccc(N(C)C)c(CN(C(=O)c2ccc(F)cc2)[C@@H](C)c2ccccc2)c1
InChIInChI=1S/C28H33FN4O2/c1-19(2)30-28(35)31-25-15-16-26(32(4)5)23(17-25)18-33(20(3)21-9-7-6-8-10-21)27(34)22-11-13-24(29)14-12-22/h6-17,19-20H,18H2,1-5H3,(H2,30,31,35)/t20-/m0/s1
InChIKeyCOMDYYLSGAZPJV-FQEVSTJZSA-N
XLogP5.83
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.60
LogP ≤ 55.83
H-Bond Donors ≤ 52
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-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-4-fluoro-N-[(1S)-1-phenylethyl]benzamide
CID 93128283
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-fluoro-N-[(1S)-1-phenylethyl]benzamide
CID 93128984
N-[4-(dimethylamino)-3-[[[(1S)-1-phenylethyl]-(propan-2-ylcarbamoyl)amino]methyl]phenyl]-3,3-dimethylbutanamide
CID 93129484
N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-4-fluoro-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 93128620
N-[4-(dimethylamino)-3-[[(4-fluorobenzoyl)-[(2R)-3-methylbutan-2-yl]amino]methyl]phenyl]-3-fluorobenzamide
CID 93128624
N-butan-2-yl-N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-methylpropanamide
CID 42669755
N-[4-(dimethylamino)-3-[[2-ethylbutanoyl-[(1S)-1-phenylethyl]amino]methyl]phenyl]-3-fluorobenzamide
CID 93128420
N-butan-2-yl-N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide
CID 24718396
2-chloro-N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-N-[(1R)-1-phenylethyl]benzamide
CID 93128314
1-[[5-amino-2-(dimethylamino)phenyl]methyl]-1-(1-phenylethyl)-3-propan-2-ylurea
CID 42815557

Frequently Asked Questions

What is the IUPAC name of N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-4-fluoro-N-[(1S)-1-phenylethyl]benzamide?
The IUPAC name of N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-4-fluoro-N-[(1S)-1-phenylethyl]benzamide (CID 93128356) is N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-4-fluoro-N-[(1S)-1-phenylethyl]benzamide.
What is the SMILES notation for N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-4-fluoro-N-[(1S)-1-phenylethyl]benzamide?
The canonical SMILES for N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-4-fluoro-N-[(1S)-1-phenylethyl]benzamide is CC(C)NC(=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-(propan-2-ylcarbamoylamino)phenyl]methyl]-4-fluoro-N-[(1S)-1-phenylethyl]benzamide?
The InChIKey is COMDYYLSGAZPJV-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H33FN4O2/c1-19(2)30-28(35)31-25-15-16-26(32(4)5)23(17-25)18-33(20(3)21-9-7-6-8-10-21)27(34)22-11-13-24(29)14-12-22/h6-17,19-20H,18H2,1-5H3,(H2,30,31,35)/t20-/m0/s1.
What are the key properties of N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-4-fluoro-N-[(1S)-1-phenylethyl]benzamide?
N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-4-fluoro-N-[(1S)-1-phenylethyl]benzamide has a molecular weight of 476.60 g/mol, XLogP of 5.83, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-4-fluoro-N-[(1S)-1-phenylethyl]benzamide is sourced from PubChem (CID 93128356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).