N-[(2S)-1-(N,4-dimethylanilino)-3-phenylpropan-2-yl]-2-naphthalen-1-ylacetamide

C29H30N2O — CID 162672239

IUPACN-[(2S)-1-(N,4-dimethylanilino)-3-phenylpropan-2-yl]-2-naphthalen-1-ylacetamide
SMILESCc1ccc(N(C)C[C@H](Cc2ccccc2)NC(=O)Cc2cccc3ccccc23)cc1
InChIInChI=1S/C29H30N2O/c1-22-15-17-27(18-16-22)31(2)21-26(19-23-9-4-3-5-10-23)30-29(32)20-25-13-8-12-24-11-6-7-14-28(24)25/h3-18,26H,19-21H2,1-2H3,(H,30,32)/t26-/m0/s1
InChIKeyMETGQKRQULSKNM-SANMLTNESA-N
MW422.57 g/mol
LogP5.55
Rot. Bonds8

About N-[(2S)-1-(N,4-dimethylanilino)-3-phenylpropan-2-yl]-2-naphthalen-1-ylacetamide

N-[(2S)-1-(N,4-dimethylanilino)-3-phenylpropan-2-yl]-2-naphthalen-1-ylacetamide (PubChem CID 162672239) has the molecular formula C29H30N2O and a molecular weight of 422.57 g/mol. Its IUPAC name is N-[(2S)-1-(N,4-dimethylanilino)-3-phenylpropan-2-yl]-2-naphthalen-1-ylacetamide.

Molecular Properties

Compound NameN-[(2S)-1-(N,4-dimethylanilino)-3-phenylpropan-2-yl]-2-naphthalen-1-ylacetamide
PubChem CID162672239
Molecular FormulaC29H30N2O
Molecular Weight422.57 g/mol
Exact Mass422.24
IUPAC NameN-[(2S)-1-(N,4-dimethylanilino)-3-phenylpropan-2-yl]-2-naphthalen-1-ylacetamide
SMILESCc1ccc(N(C)C[C@H](Cc2ccccc2)NC(=O)Cc2cccc3ccccc23)cc1
InChIInChI=1S/C29H30N2O/c1-22-15-17-27(18-16-22)31(2)21-26(19-23-9-4-3-5-10-23)30-29(32)20-25-13-8-12-24-11-6-7-14-28(24)25/h3-18,26H,19-21H2,1-2H3,(H,30,32)/t26-/m0/s1
InChIKeyMETGQKRQULSKNM-SANMLTNESA-N
XLogP5.55
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(N,4-dimethylanilino)-3-phenylpropan-2-yl]-2-naphthalen-1-ylacetamide?
The IUPAC name of N-[(2S)-1-(N,4-dimethylanilino)-3-phenylpropan-2-yl]-2-naphthalen-1-ylacetamide (CID 162672239) is N-[(2S)-1-(N,4-dimethylanilino)-3-phenylpropan-2-yl]-2-naphthalen-1-ylacetamide.
What is the SMILES notation for N-[(2S)-1-(N,4-dimethylanilino)-3-phenylpropan-2-yl]-2-naphthalen-1-ylacetamide?
The canonical SMILES for N-[(2S)-1-(N,4-dimethylanilino)-3-phenylpropan-2-yl]-2-naphthalen-1-ylacetamide is Cc1ccc(N(C)C[C@H](Cc2ccccc2)NC(=O)Cc2cccc3ccccc23)cc1.
What is the InChIKey of N-[(2S)-1-(N,4-dimethylanilino)-3-phenylpropan-2-yl]-2-naphthalen-1-ylacetamide?
The InChIKey is METGQKRQULSKNM-SANMLTNESA-N. The full InChI is InChI=1S/C29H30N2O/c1-22-15-17-27(18-16-22)31(2)21-26(19-23-9-4-3-5-10-23)30-29(32)20-25-13-8-12-24-11-6-7-14-28(24)25/h3-18,26H,19-21H2,1-2H3,(H,30,32)/t26-/m0/s1.
What are the key properties of N-[(2S)-1-(N,4-dimethylanilino)-3-phenylpropan-2-yl]-2-naphthalen-1-ylacetamide?
N-[(2S)-1-(N,4-dimethylanilino)-3-phenylpropan-2-yl]-2-naphthalen-1-ylacetamide has a molecular weight of 422.57 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(N,4-dimethylanilino)-3-phenylpropan-2-yl]-2-naphthalen-1-ylacetamide is sourced from PubChem (CID 162672239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).