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

C24H27N3O4 — CID 23648326

IUPACN-[(2S)-3-(furan-2-yl)-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide
SMILESCOc1ccc(NCCNC(=O)[C@H](Cc2ccco2)NC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C24H27N3O4/c1-17-5-3-6-18(15-17)23(28)27-22(16-21-7-4-14-31-21)24(29)26-13-12-25-19-8-10-20(30-2)11-9-19/h3-11,14-15,22,25H,12-13,16H2,1-2H3,(H,26,29)(H,27,28)/t22-/m0/s1
InChIKeyNMZQLZZIKAKOPX-QFIPXVFZSA-N
MW421.50 g/mol
LogP3.17
Rot. Bonds10

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

N-[(2S)-3-(furan-2-yl)-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide (PubChem CID 23648326) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is N-[(2S)-3-(furan-2-yl)-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-3-(furan-2-yl)-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide
PubChem CID23648326
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC NameN-[(2S)-3-(furan-2-yl)-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide
SMILESCOc1ccc(NCCNC(=O)[C@H](Cc2ccco2)NC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C24H27N3O4/c1-17-5-3-6-18(15-17)23(28)27-22(16-21-7-4-14-31-21)24(29)26-13-12-25-19-8-10-20(30-2)11-9-19/h3-11,14-15,22,25H,12-13,16H2,1-2H3,(H,26,29)(H,27,28)/t22-/m0/s1
InChIKeyNMZQLZZIKAKOPX-QFIPXVFZSA-N
XLogP3.17
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.17
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)-3-(furan-2-yl)-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide?
The IUPAC name of N-[(2S)-3-(furan-2-yl)-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide (CID 23648326) is N-[(2S)-3-(furan-2-yl)-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[(2S)-3-(furan-2-yl)-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[(2S)-3-(furan-2-yl)-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide is COc1ccc(NCCNC(=O)[C@H](Cc2ccco2)NC(=O)c2cccc(C)c2)cc1.
What is the InChIKey of N-[(2S)-3-(furan-2-yl)-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide?
The InChIKey is NMZQLZZIKAKOPX-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-17-5-3-6-18(15-17)23(28)27-22(16-21-7-4-14-31-21)24(29)26-13-12-25-19-8-10-20(30-2)11-9-19/h3-11,14-15,22,25H,12-13,16H2,1-2H3,(H,26,29)(H,27,28)/t22-/m0/s1.
What are the key properties of N-[(2S)-3-(furan-2-yl)-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide?
N-[(2S)-3-(furan-2-yl)-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide has a molecular weight of 421.50 g/mol, XLogP of 3.17, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(furan-2-yl)-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 23648326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).