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

C30H31N3O3 — CID 23648328

IUPACN-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-methylbenzamide
SMILESCOc1ccc(NCCNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C30H31N3O3/c1-21-6-5-9-25(18-21)29(34)33-28(20-22-10-11-23-7-3-4-8-24(23)19-22)30(35)32-17-16-31-26-12-14-27(36-2)15-13-26/h3-15,18-19,28,31H,16-17,20H2,1-2H3,(H,32,35)(H,33,34)/t28-/m0/s1
InChIKeyHSTFVUZEQVDZLE-NDEPHWFRSA-N
MW481.60 g/mol
LogP4.73
Rot. Bonds10

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

N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-methylbenzamide (PubChem CID 23648328) has the molecular formula C30H31N3O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-methylbenzamide
PubChem CID23648328
Molecular FormulaC30H31N3O3
Molecular Weight481.60 g/mol
Exact Mass481.24
IUPAC NameN-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-methylbenzamide
SMILESCOc1ccc(NCCNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C30H31N3O3/c1-21-6-5-9-25(18-21)29(34)33-28(20-22-10-11-23-7-3-4-8-24(23)19-22)30(35)32-17-16-31-26-12-14-27(36-2)15-13-26/h3-15,18-19,28,31H,16-17,20H2,1-2H3,(H,32,35)(H,33,34)/t28-/m0/s1
InChIKeyHSTFVUZEQVDZLE-NDEPHWFRSA-N
XLogP4.73
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 54.73
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-naphthalen-2-yl-1-oxopropan-2-yl]-3-methylbenzamide?
The IUPAC name of N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-methylbenzamide (CID 23648328) is N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-methylbenzamide is COc1ccc(NCCNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)c2cccc(C)c2)cc1.
What is the InChIKey of N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-methylbenzamide?
The InChIKey is HSTFVUZEQVDZLE-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H31N3O3/c1-21-6-5-9-25(18-21)29(34)33-28(20-22-10-11-23-7-3-4-8-24(23)19-22)30(35)32-17-16-31-26-12-14-27(36-2)15-13-26/h3-15,18-19,28,31H,16-17,20H2,1-2H3,(H,32,35)(H,33,34)/t28-/m0/s1.
What are the key properties of N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-methylbenzamide?
N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-methylbenzamide has a molecular weight of 481.60 g/mol, XLogP of 4.73, 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-naphthalen-2-yl-1-oxopropan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 23648328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).