N-[(1S)-2-[2-(4-methoxyanilino)ethylamino]-2-oxo-1-phenylethyl]-3-methylbenzamide

C25H27N3O3 — CID 23648315

IUPACN-[(1S)-2-[2-(4-methoxyanilino)ethylamino]-2-oxo-1-phenylethyl]-3-methylbenzamide
SMILESCOc1ccc(NCCNC(=O)[C@@H](NC(=O)c2cccc(C)c2)c2ccccc2)cc1
InChIInChI=1S/C25H27N3O3/c1-18-7-6-10-20(17-18)24(29)28-23(19-8-4-3-5-9-19)25(30)27-16-15-26-21-11-13-22(31-2)14-12-21/h3-14,17,23,26H,15-16H2,1-2H3,(H,27,30)(H,28,29)/t23-/m0/s1
InChIKeyIKGMFBPZPYFXCZ-QHCPKHFHSA-N
MW417.51 g/mol
LogP3.70
Rot. Bonds9

About N-[(1S)-2-[2-(4-methoxyanilino)ethylamino]-2-oxo-1-phenylethyl]-3-methylbenzamide

N-[(1S)-2-[2-(4-methoxyanilino)ethylamino]-2-oxo-1-phenylethyl]-3-methylbenzamide (PubChem CID 23648315) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is N-[(1S)-2-[2-(4-methoxyanilino)ethylamino]-2-oxo-1-phenylethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(1S)-2-[2-(4-methoxyanilino)ethylamino]-2-oxo-1-phenylethyl]-3-methylbenzamide
PubChem CID23648315
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC NameN-[(1S)-2-[2-(4-methoxyanilino)ethylamino]-2-oxo-1-phenylethyl]-3-methylbenzamide
SMILESCOc1ccc(NCCNC(=O)[C@@H](NC(=O)c2cccc(C)c2)c2ccccc2)cc1
InChIInChI=1S/C25H27N3O3/c1-18-7-6-10-20(17-18)24(29)28-23(19-8-4-3-5-9-19)25(30)27-16-15-26-21-11-13-22(31-2)14-12-21/h3-14,17,23,26H,15-16H2,1-2H3,(H,27,30)(H,28,29)/t23-/m0/s1
InChIKeyIKGMFBPZPYFXCZ-QHCPKHFHSA-N
XLogP3.70
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[2-(4-methoxyanilino)ethylamino]-2-oxo-1-phenylethyl]-3-methylbenzamide?
The IUPAC name of N-[(1S)-2-[2-(4-methoxyanilino)ethylamino]-2-oxo-1-phenylethyl]-3-methylbenzamide (CID 23648315) is N-[(1S)-2-[2-(4-methoxyanilino)ethylamino]-2-oxo-1-phenylethyl]-3-methylbenzamide.
What is the SMILES notation for N-[(1S)-2-[2-(4-methoxyanilino)ethylamino]-2-oxo-1-phenylethyl]-3-methylbenzamide?
The canonical SMILES for N-[(1S)-2-[2-(4-methoxyanilino)ethylamino]-2-oxo-1-phenylethyl]-3-methylbenzamide is COc1ccc(NCCNC(=O)[C@@H](NC(=O)c2cccc(C)c2)c2ccccc2)cc1.
What is the InChIKey of N-[(1S)-2-[2-(4-methoxyanilino)ethylamino]-2-oxo-1-phenylethyl]-3-methylbenzamide?
The InChIKey is IKGMFBPZPYFXCZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-18-7-6-10-20(17-18)24(29)28-23(19-8-4-3-5-9-19)25(30)27-16-15-26-21-11-13-22(31-2)14-12-21/h3-14,17,23,26H,15-16H2,1-2H3,(H,27,30)(H,28,29)/t23-/m0/s1.
What are the key properties of N-[(1S)-2-[2-(4-methoxyanilino)ethylamino]-2-oxo-1-phenylethyl]-3-methylbenzamide?
N-[(1S)-2-[2-(4-methoxyanilino)ethylamino]-2-oxo-1-phenylethyl]-3-methylbenzamide has a molecular weight of 417.51 g/mol, XLogP of 3.70, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[2-(4-methoxyanilino)ethylamino]-2-oxo-1-phenylethyl]-3-methylbenzamide is sourced from PubChem (CID 23648315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).