N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-3-methylbenzamide

C25H28N4O3 — CID 23648325

IUPACN-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-3-methylbenzamide
SMILESCOc1ccc(NCCNC(=O)[C@H](Cc2ccncc2)NC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C25H28N4O3/c1-18-4-3-5-20(16-18)24(30)29-23(17-19-10-12-26-13-11-19)25(31)28-15-14-27-21-6-8-22(32-2)9-7-21/h3-13,16,23,27H,14-15,17H2,1-2H3,(H,28,31)(H,29,30)/t23-/m0/s1
InChIKeyYMHQOVSQGBGOQZ-QHCPKHFHSA-N
MW432.52 g/mol
LogP2.97
Rot. Bonds10

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

N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-3-methylbenzamide (PubChem CID 23648325) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-3-methylbenzamide
PubChem CID23648325
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC NameN-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-3-methylbenzamide
SMILESCOc1ccc(NCCNC(=O)[C@H](Cc2ccncc2)NC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C25H28N4O3/c1-18-4-3-5-20(16-18)24(30)29-23(17-19-10-12-26-13-11-19)25(31)28-15-14-27-21-6-8-22(32-2)9-7-21/h3-13,16,23,27H,14-15,17H2,1-2H3,(H,28,31)(H,29,30)/t23-/m0/s1
InChIKeyYMHQOVSQGBGOQZ-QHCPKHFHSA-N
XLogP2.97
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-3-methylbenzamide?
The IUPAC name of N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-3-methylbenzamide (CID 23648325) is N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-3-methylbenzamide is COc1ccc(NCCNC(=O)[C@H](Cc2ccncc2)NC(=O)c2cccc(C)c2)cc1.
What is the InChIKey of N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-3-methylbenzamide?
The InChIKey is YMHQOVSQGBGOQZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-18-4-3-5-20(16-18)24(30)29-23(17-19-10-12-26-13-11-19)25(31)28-15-14-27-21-6-8-22(32-2)9-7-21/h3-13,16,23,27H,14-15,17H2,1-2H3,(H,28,31)(H,29,30)/t23-/m0/s1.
What are the key properties of N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-3-methylbenzamide?
N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-3-methylbenzamide has a molecular weight of 432.52 g/mol, XLogP of 2.97, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 23648325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).