N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide

C23H31N3O3 — CID 23648310

IUPACN-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide
SMILESCOc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C23H31N3O3/c1-16(2)14-21(26-22(27)18-7-5-6-17(3)15-18)23(28)25-13-12-24-19-8-10-20(29-4)11-9-19/h5-11,15-16,21,24H,12-14H2,1-4H3,(H,25,28)(H,26,27)/t21-/m0/s1
InChIKeyBCHIMBJKORTZTR-NRFANRHFSA-N
MW397.52 g/mol
LogP3.38
Rot. Bonds10

About N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide

N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide (PubChem CID 23648310) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide
PubChem CID23648310
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC NameN-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide
SMILESCOc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C23H31N3O3/c1-16(2)14-21(26-22(27)18-7-5-6-17(3)15-18)23(28)25-13-12-24-19-8-10-20(29-4)11-9-19/h5-11,15-16,21,24H,12-14H2,1-4H3,(H,25,28)(H,26,27)/t21-/m0/s1
InChIKeyBCHIMBJKORTZTR-NRFANRHFSA-N
XLogP3.38
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.38
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-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide?
The IUPAC name of N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide (CID 23648310) is N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide is COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2cccc(C)c2)cc1.
What is the InChIKey of N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide?
The InChIKey is BCHIMBJKORTZTR-NRFANRHFSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-16(2)14-21(26-22(27)18-7-5-6-17(3)15-18)23(28)25-13-12-24-19-8-10-20(29-4)11-9-19/h5-11,15-16,21,24H,12-14H2,1-4H3,(H,25,28)(H,26,27)/t21-/m0/s1.
What are the key properties of N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide?
N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide has a molecular weight of 397.52 g/mol, XLogP of 3.38, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 23648310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).