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

C26H29N3O3 — CID 23648316

IUPACN-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-3-methylbenzamide
SMILESCOc1ccc(NCCNC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C26H29N3O3/c1-19-7-6-10-21(17-19)25(30)29-24(18-20-8-4-3-5-9-20)26(31)28-16-15-27-22-11-13-23(32-2)14-12-22/h3-14,17,24,27H,15-16,18H2,1-2H3,(H,28,31)(H,29,30)/t24-/m0/s1
InChIKeyALJVNNGOBYCHCX-DEOSSOPVSA-N
MW431.54 g/mol
LogP3.57
Rot. Bonds10

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

N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-3-methylbenzamide (PubChem CID 23648316) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-3-methylbenzamide
PubChem CID23648316
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC NameN-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-3-methylbenzamide
SMILESCOc1ccc(NCCNC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C26H29N3O3/c1-19-7-6-10-21(17-19)25(30)29-24(18-20-8-4-3-5-9-20)26(31)28-16-15-27-22-11-13-23(32-2)14-12-22/h3-14,17,24,27H,15-16,18H2,1-2H3,(H,28,31)(H,29,30)/t24-/m0/s1
InChIKeyALJVNNGOBYCHCX-DEOSSOPVSA-N
XLogP3.57
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.57
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]-1-oxo-3-phenylpropan-2-yl]-3-methylbenzamide?
The IUPAC name of N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-3-methylbenzamide (CID 23648316) is N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-3-methylbenzamide is COc1ccc(NCCNC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C)c2)cc1.
What is the InChIKey of N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-3-methylbenzamide?
The InChIKey is ALJVNNGOBYCHCX-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-19-7-6-10-21(17-19)25(30)29-24(18-20-8-4-3-5-9-20)26(31)28-16-15-27-22-11-13-23(32-2)14-12-22/h3-14,17,24,27H,15-16,18H2,1-2H3,(H,28,31)(H,29,30)/t24-/m0/s1.
What are the key properties of N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-3-methylbenzamide?
N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-3-methylbenzamide has a molecular weight of 431.54 g/mol, XLogP of 3.57, 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]-1-oxo-3-phenylpropan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 23648316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).