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

C27H31N3O3 — CID 23648320

IUPACN-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-3-(4-methylphenyl)-1-oxopropan-2-yl]-3-methylbenzamide
SMILESCOc1ccc(NCCNC(=O)[C@H](Cc2ccc(C)cc2)NC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C27H31N3O3/c1-19-7-9-21(10-8-19)18-25(30-26(31)22-6-4-5-20(2)17-22)27(32)29-16-15-28-23-11-13-24(33-3)14-12-23/h4-14,17,25,28H,15-16,18H2,1-3H3,(H,29,32)(H,30,31)/t25-/m0/s1
InChIKeyYSVZFAOMEBOOSO-VWLOTQADSA-N
MW445.56 g/mol
LogP3.88
Rot. Bonds10

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

N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-3-(4-methylphenyl)-1-oxopropan-2-yl]-3-methylbenzamide (PubChem CID 23648320) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-3-(4-methylphenyl)-1-oxopropan-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-3-(4-methylphenyl)-1-oxopropan-2-yl]-3-methylbenzamide
PubChem CID23648320
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC NameN-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-3-(4-methylphenyl)-1-oxopropan-2-yl]-3-methylbenzamide
SMILESCOc1ccc(NCCNC(=O)[C@H](Cc2ccc(C)cc2)NC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C27H31N3O3/c1-19-7-9-21(10-8-19)18-25(30-26(31)22-6-4-5-20(2)17-22)27(32)29-16-15-28-23-11-13-24(33-3)14-12-23/h4-14,17,25,28H,15-16,18H2,1-3H3,(H,29,32)(H,30,31)/t25-/m0/s1
InChIKeyYSVZFAOMEBOOSO-VWLOTQADSA-N
XLogP3.88
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 53.88
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]-3-(4-methylphenyl)-1-oxopropan-2-yl]-3-methylbenzamide?
The IUPAC name of N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-3-(4-methylphenyl)-1-oxopropan-2-yl]-3-methylbenzamide (CID 23648320) is N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-3-(4-methylphenyl)-1-oxopropan-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-3-(4-methylphenyl)-1-oxopropan-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-3-(4-methylphenyl)-1-oxopropan-2-yl]-3-methylbenzamide is COc1ccc(NCCNC(=O)[C@H](Cc2ccc(C)cc2)NC(=O)c2cccc(C)c2)cc1.
What is the InChIKey of N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-3-(4-methylphenyl)-1-oxopropan-2-yl]-3-methylbenzamide?
The InChIKey is YSVZFAOMEBOOSO-VWLOTQADSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-19-7-9-21(10-8-19)18-25(30-26(31)22-6-4-5-20(2)17-22)27(32)29-16-15-28-23-11-13-24(33-3)14-12-23/h4-14,17,25,28H,15-16,18H2,1-3H3,(H,29,32)(H,30,31)/t25-/m0/s1.
What are the key properties of N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-3-(4-methylphenyl)-1-oxopropan-2-yl]-3-methylbenzamide?
N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-3-(4-methylphenyl)-1-oxopropan-2-yl]-3-methylbenzamide has a molecular weight of 445.56 g/mol, XLogP of 3.88, 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]-3-(4-methylphenyl)-1-oxopropan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 23648320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).