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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Related Compounds

Encainide
CID 48041
2-Naphthalenecarboxamide, N-(4-(4-(2-methoxyphenyl)-1-piperazinyl)butyl)-
CID 3038495
Encainide Hydrochloride
CID 48040
GR-103691
CID 4302960
(S)-3,4-Dihydro-1-[2-[4-(4-methoxyphenyl)-1-piperazinyl]ethyl]-N-methyl-1H-2-benzopyran-6-carboxamide
CID 9909448
N-(4-methoxyphenyl)-4-methylbenzamide
CID 531829
N-(4-methoxyphenyl)-2-(1-naphthyl)acetamide
CID 835395
1-Benzyl-3-(4-methoxyphenylamino)-4-phenylpyrrole-2,5-dione
CID 5288679
3-[(4-Methoxyphenyl)amino]-2-piperidylnaphthalene-1,4-dione
CID 1389332
4-fluoro-N-(2-(4-(2-methoxyphenyl)piperazin-1-yl)ethyl)benzamide
CID 13318472
N-(4-Methoxyphenyl)benzoic acid amide
CID 139031
Delparantag
CID 51349239

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).