N-[(1S)-2,2-dichloro-1-[(2-phenylacetyl)amino]ethyl]-4-methylbenzamide

C18H18Cl2N2O2 — CID 98209072

IUPACN-[(1S)-2,2-dichloro-1-[(2-phenylacetyl)amino]ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@H](NC(=O)Cc2ccccc2)C(Cl)Cl)cc1
InChIInChI=1S/C18H18Cl2N2O2/c1-12-7-9-14(10-8-12)18(24)22-17(16(19)20)21-15(23)11-13-5-3-2-4-6-13/h2-10,16-17H,11H2,1H3,(H,21,23)(H,22,24)/t17-/m0/s1
InChIKeyYOMNFJYJOHFFSA-KRWDZBQOSA-N
MW365.26 g/mol
LogP3.21
Rot. Bonds6

About N-[(1S)-2,2-dichloro-1-[(2-phenylacetyl)amino]ethyl]-4-methylbenzamide

N-[(1S)-2,2-dichloro-1-[(2-phenylacetyl)amino]ethyl]-4-methylbenzamide (PubChem CID 98209072) has the molecular formula C18H18Cl2N2O2 and a molecular weight of 365.26 g/mol. Its IUPAC name is N-[(1S)-2,2-dichloro-1-[(2-phenylacetyl)amino]ethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(1S)-2,2-dichloro-1-[(2-phenylacetyl)amino]ethyl]-4-methylbenzamide
PubChem CID98209072
Molecular FormulaC18H18Cl2N2O2
Molecular Weight365.26 g/mol
Exact Mass364.07
IUPAC NameN-[(1S)-2,2-dichloro-1-[(2-phenylacetyl)amino]ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@H](NC(=O)Cc2ccccc2)C(Cl)Cl)cc1
InChIInChI=1S/C18H18Cl2N2O2/c1-12-7-9-14(10-8-12)18(24)22-17(16(19)20)21-15(23)11-13-5-3-2-4-6-13/h2-10,16-17H,11H2,1H3,(H,21,23)(H,22,24)/t17-/m0/s1
InChIKeyYOMNFJYJOHFFSA-KRWDZBQOSA-N
XLogP3.21
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.26
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[2,2-dichloro-1-[(4-methylbenzoyl)amino]ethyl]-4-methylbenzamide
CID 1115971
N-(1-benzylsulfanyl-2,2-dichloroethyl)-4-methylbenzamide
CID 45142514
N-[(1S)-2,2-dichloro-1-phenylethyl]-4-methylbenzamide
CID 2303417
N-[1-(benzylamino)-2,2-dichloroethyl]benzamide
CID 5107752
N-[2,2-dichloro-1-(methylamino)ethyl]benzamide
CID 10868605
N-[1-hydroxy-2-(4-methylphenyl)-2-oxoethyl]benzamide
CID 3598985
4-methyl-N-(1-phenylbut-3-en-2-yl)benzamide
CID 19365215
N-(3-chlorobutan-2-yl)-4-methylbenzamide
CID 130948827
4-methyl-N-[(1S)-1-phenylethyl]benzamide
CID 730323
N-[hydroxy(phenyl)methyl]-4-methylbenzamide
CID 3358853
ethyl 2-chloro-2-[(2-phenylacetyl)amino]acetate
CID 102039959
N'-[2-(4-methylphenoxy)acetyl]-2-phenylacetohydrazide
CID 968398

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,2-dichloro-1-[(2-phenylacetyl)amino]ethyl]-4-methylbenzamide?
The IUPAC name of N-[(1S)-2,2-dichloro-1-[(2-phenylacetyl)amino]ethyl]-4-methylbenzamide (CID 98209072) is N-[(1S)-2,2-dichloro-1-[(2-phenylacetyl)amino]ethyl]-4-methylbenzamide.
What is the SMILES notation for N-[(1S)-2,2-dichloro-1-[(2-phenylacetyl)amino]ethyl]-4-methylbenzamide?
The canonical SMILES for N-[(1S)-2,2-dichloro-1-[(2-phenylacetyl)amino]ethyl]-4-methylbenzamide is Cc1ccc(C(=O)N[C@H](NC(=O)Cc2ccccc2)C(Cl)Cl)cc1.
What is the InChIKey of N-[(1S)-2,2-dichloro-1-[(2-phenylacetyl)amino]ethyl]-4-methylbenzamide?
The InChIKey is YOMNFJYJOHFFSA-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H18Cl2N2O2/c1-12-7-9-14(10-8-12)18(24)22-17(16(19)20)21-15(23)11-13-5-3-2-4-6-13/h2-10,16-17H,11H2,1H3,(H,21,23)(H,22,24)/t17-/m0/s1.
What are the key properties of N-[(1S)-2,2-dichloro-1-[(2-phenylacetyl)amino]ethyl]-4-methylbenzamide?
N-[(1S)-2,2-dichloro-1-[(2-phenylacetyl)amino]ethyl]-4-methylbenzamide has a molecular weight of 365.26 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2,2-dichloro-1-[(2-phenylacetyl)amino]ethyl]-4-methylbenzamide is sourced from PubChem (CID 98209072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).