N-[[5-[[(2R)-2-chloropropanoyl]amino]-2-(dimethylamino)phenyl]methyl]-2,2-dimethyl-N-[(1R)-1-phenylethyl]propanamide

C25H34ClN3O2 — CID 93019446

IUPACN-[[5-[[(2R)-2-chloropropanoyl]amino]-2-(dimethylamino)phenyl]methyl]-2,2-dimethyl-N-[(1R)-1-phenylethyl]propanamide
SMILESC[C@H](c1ccccc1)N(Cc1cc(NC(=O)[C@@H](C)Cl)ccc1N(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C25H34ClN3O2/c1-17(26)23(30)27-21-13-14-22(28(6)7)20(15-21)16-29(24(31)25(3,4)5)18(2)19-11-9-8-10-12-19/h8-15,17-18H,16H2,1-7H3,(H,27,30)/t17-,18-/m1/s1
InChIKeyMHMVYKZIIGTCSC-QZTJIDSGSA-N
MW444.02 g/mol
LogP5.45
Rot. Bonds7

About N-[[5-[[(2R)-2-chloropropanoyl]amino]-2-(dimethylamino)phenyl]methyl]-2,2-dimethyl-N-[(1R)-1-phenylethyl]propanamide

N-[[5-[[(2R)-2-chloropropanoyl]amino]-2-(dimethylamino)phenyl]methyl]-2,2-dimethyl-N-[(1R)-1-phenylethyl]propanamide (PubChem CID 93019446) has the molecular formula C25H34ClN3O2 and a molecular weight of 444.02 g/mol. Its IUPAC name is N-[[5-[[(2R)-2-chloropropanoyl]amino]-2-(dimethylamino)phenyl]methyl]-2,2-dimethyl-N-[(1R)-1-phenylethyl]propanamide.

Molecular Properties

Compound NameN-[[5-[[(2R)-2-chloropropanoyl]amino]-2-(dimethylamino)phenyl]methyl]-2,2-dimethyl-N-[(1R)-1-phenylethyl]propanamide
PubChem CID93019446
Molecular FormulaC25H34ClN3O2
Molecular Weight444.02 g/mol
Exact Mass443.23
IUPAC NameN-[[5-[[(2R)-2-chloropropanoyl]amino]-2-(dimethylamino)phenyl]methyl]-2,2-dimethyl-N-[(1R)-1-phenylethyl]propanamide
SMILESC[C@H](c1ccccc1)N(Cc1cc(NC(=O)[C@@H](C)Cl)ccc1N(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C25H34ClN3O2/c1-17(26)23(30)27-21-13-14-22(28(6)7)20(15-21)16-29(24(31)25(3,4)5)18(2)19-11-9-8-10-12-19/h8-15,17-18H,16H2,1-7H3,(H,27,30)/t17-,18-/m1/s1
InChIKeyMHMVYKZIIGTCSC-QZTJIDSGSA-N
XLogP5.45
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.02
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-[(2-chloroacetyl)amino]-2-(dimethylamino)phenyl]methyl]-2,2-dimethyl-N-(1-phenylethyl)propanamide
CID 46111076
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-phenoxyacetyl)amino]phenyl]methyl]-2,2-dimethyl-N-[(1S)-1-phenylethyl]propanamide
CID 93019429
N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(1R)-1-phenylethyl]amino]methyl]phenyl]-2-methoxybenzamide
CID 93019440
N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(1R)-1-phenylethyl]amino]methyl]phenyl]-4-methoxybenzamide
CID 93019418
N-[4-(dimethylamino)-3-[[[(1S)-1-phenylethyl]-(propan-2-ylcarbamoyl)amino]methyl]phenyl]-3,3-dimethylbutanamide
CID 93129484
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
N-benzyl-2,2-dimethyl-N-[(1S)-1-phenylethyl]propanamide
CID 126749944
2-chloro-N-[3-[[cyclopropanecarbonyl-[(1S)-1-phenylethyl]amino]methyl]-4-(dimethylamino)phenyl]benzamide
CID 93128344
2-chloro-N-[[5-(cyclopropanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide
CID 93128317
N-[3-[[tert-butylcarbamoyl(1-phenylethyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide
CID 42817506

Frequently Asked Questions

What is the IUPAC name of N-[[5-[[(2R)-2-chloropropanoyl]amino]-2-(dimethylamino)phenyl]methyl]-2,2-dimethyl-N-[(1R)-1-phenylethyl]propanamide?
The IUPAC name of N-[[5-[[(2R)-2-chloropropanoyl]amino]-2-(dimethylamino)phenyl]methyl]-2,2-dimethyl-N-[(1R)-1-phenylethyl]propanamide (CID 93019446) is N-[[5-[[(2R)-2-chloropropanoyl]amino]-2-(dimethylamino)phenyl]methyl]-2,2-dimethyl-N-[(1R)-1-phenylethyl]propanamide.
What is the SMILES notation for N-[[5-[[(2R)-2-chloropropanoyl]amino]-2-(dimethylamino)phenyl]methyl]-2,2-dimethyl-N-[(1R)-1-phenylethyl]propanamide?
The canonical SMILES for N-[[5-[[(2R)-2-chloropropanoyl]amino]-2-(dimethylamino)phenyl]methyl]-2,2-dimethyl-N-[(1R)-1-phenylethyl]propanamide is C[C@H](c1ccccc1)N(Cc1cc(NC(=O)[C@@H](C)Cl)ccc1N(C)C)C(=O)C(C)(C)C.
What is the InChIKey of N-[[5-[[(2R)-2-chloropropanoyl]amino]-2-(dimethylamino)phenyl]methyl]-2,2-dimethyl-N-[(1R)-1-phenylethyl]propanamide?
The InChIKey is MHMVYKZIIGTCSC-QZTJIDSGSA-N. The full InChI is InChI=1S/C25H34ClN3O2/c1-17(26)23(30)27-21-13-14-22(28(6)7)20(15-21)16-29(24(31)25(3,4)5)18(2)19-11-9-8-10-12-19/h8-15,17-18H,16H2,1-7H3,(H,27,30)/t17-,18-/m1/s1.
What are the key properties of N-[[5-[[(2R)-2-chloropropanoyl]amino]-2-(dimethylamino)phenyl]methyl]-2,2-dimethyl-N-[(1R)-1-phenylethyl]propanamide?
N-[[5-[[(2R)-2-chloropropanoyl]amino]-2-(dimethylamino)phenyl]methyl]-2,2-dimethyl-N-[(1R)-1-phenylethyl]propanamide has a molecular weight of 444.02 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[[(2R)-2-chloropropanoyl]amino]-2-(dimethylamino)phenyl]methyl]-2,2-dimethyl-N-[(1R)-1-phenylethyl]propanamide is sourced from PubChem (CID 93019446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).