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

C27H31N3O4 — CID 23648322

IUPACN-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-methylbenzamide
SMILESCOc1ccc(C[C@H](NC(=O)c2cccc(C)c2)C(=O)NCCNc2ccc(OC)cc2)cc1
InChIInChI=1S/C27H31N3O4/c1-19-5-4-6-21(17-19)26(31)30-25(18-20-7-11-23(33-2)12-8-20)27(32)29-16-15-28-22-9-13-24(34-3)14-10-22/h4-14,17,25,28H,15-16,18H2,1-3H3,(H,29,32)(H,30,31)/t25-/m0/s1
InChIKeyKPXJFFDIIQKISF-VWLOTQADSA-N
MW461.56 g/mol
LogP3.58
Rot. Bonds11

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

N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-methylbenzamide (PubChem CID 23648322) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-methylbenzamide
PubChem CID23648322
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC NameN-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-methylbenzamide
SMILESCOc1ccc(C[C@H](NC(=O)c2cccc(C)c2)C(=O)NCCNc2ccc(OC)cc2)cc1
InChIInChI=1S/C27H31N3O4/c1-19-5-4-6-21(17-19)26(31)30-25(18-20-7-11-23(33-2)12-8-20)27(32)29-16-15-28-22-9-13-24(34-3)14-10-22/h4-14,17,25,28H,15-16,18H2,1-3H3,(H,29,32)(H,30,31)/t25-/m0/s1
InChIKeyKPXJFFDIIQKISF-VWLOTQADSA-N
XLogP3.58
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 53.58
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]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-methylbenzamide?
The IUPAC name of N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-methylbenzamide (CID 23648322) is N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-methylbenzamide is COc1ccc(C[C@H](NC(=O)c2cccc(C)c2)C(=O)NCCNc2ccc(OC)cc2)cc1.
What is the InChIKey of N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-methylbenzamide?
The InChIKey is KPXJFFDIIQKISF-VWLOTQADSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-19-5-4-6-21(17-19)26(31)30-25(18-20-7-11-23(33-2)12-8-20)27(32)29-16-15-28-22-9-13-24(34-3)14-10-22/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-methoxyphenyl)-1-oxopropan-2-yl]-3-methylbenzamide?
N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-methylbenzamide has a molecular weight of 461.56 g/mol, XLogP of 3.58, 11 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]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 23648322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).