N-[(2S)-3-(2-chlorophenyl)-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide

C26H28ClN3O3 — CID 23648319

IUPACN-[(2S)-3-(2-chlorophenyl)-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide
SMILESCOc1ccc(NCCNC(=O)[C@H](Cc2ccccc2Cl)NC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C26H28ClN3O3/c1-18-6-5-8-20(16-18)25(31)30-24(17-19-7-3-4-9-23(19)27)26(32)29-15-14-28-21-10-12-22(33-2)13-11-21/h3-13,16,24,28H,14-15,17H2,1-2H3,(H,29,32)(H,30,31)/t24-/m0/s1
InChIKeyMMOQDAMRMLPVQY-DEOSSOPVSA-N
MW465.98 g/mol
LogP4.23
Rot. Bonds10

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

N-[(2S)-3-(2-chlorophenyl)-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide (PubChem CID 23648319) has the molecular formula C26H28ClN3O3 and a molecular weight of 465.98 g/mol. Its IUPAC name is N-[(2S)-3-(2-chlorophenyl)-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-3-(2-chlorophenyl)-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide
PubChem CID23648319
Molecular FormulaC26H28ClN3O3
Molecular Weight465.98 g/mol
Exact Mass465.18
IUPAC NameN-[(2S)-3-(2-chlorophenyl)-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide
SMILESCOc1ccc(NCCNC(=O)[C@H](Cc2ccccc2Cl)NC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C26H28ClN3O3/c1-18-6-5-8-20(16-18)25(31)30-24(17-19-7-3-4-9-23(19)27)26(32)29-15-14-28-21-10-12-22(33-2)13-11-21/h3-13,16,24,28H,14-15,17H2,1-2H3,(H,29,32)(H,30,31)/t24-/m0/s1
InChIKeyMMOQDAMRMLPVQY-DEOSSOPVSA-N
XLogP4.23
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.98
LogP ≤ 54.23
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)-3-(2-chlorophenyl)-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide?
The IUPAC name of N-[(2S)-3-(2-chlorophenyl)-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide (CID 23648319) is N-[(2S)-3-(2-chlorophenyl)-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[(2S)-3-(2-chlorophenyl)-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[(2S)-3-(2-chlorophenyl)-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide is COc1ccc(NCCNC(=O)[C@H](Cc2ccccc2Cl)NC(=O)c2cccc(C)c2)cc1.
What is the InChIKey of N-[(2S)-3-(2-chlorophenyl)-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide?
The InChIKey is MMOQDAMRMLPVQY-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H28ClN3O3/c1-18-6-5-8-20(16-18)25(31)30-24(17-19-7-3-4-9-23(19)27)26(32)29-15-14-28-21-10-12-22(33-2)13-11-21/h3-13,16,24,28H,14-15,17H2,1-2H3,(H,29,32)(H,30,31)/t24-/m0/s1.
What are the key properties of N-[(2S)-3-(2-chlorophenyl)-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide?
N-[(2S)-3-(2-chlorophenyl)-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide has a molecular weight of 465.98 g/mol, XLogP of 4.23, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(2-chlorophenyl)-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 23648319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).