N-(3-aminopropyl)-N-[1-(4-benzyl-6-ethylidene-5-oxo-1,2,4-oxadiazin-3-yl)-2-methylpropyl]-4-methylbenzamide

C27H34N4O3 — CID 69259860

IUPACN-(3-aminopropyl)-N-[1-(4-benzyl-6-ethylidene-5-oxo-1,2,4-oxadiazin-3-yl)-2-methylpropyl]-4-methylbenzamide
SMILESCC=C1ON=C(C(C(C)C)N(CCCN)C(=O)c2ccc(C)cc2)N(Cc2ccccc2)C1=O
InChIInChI=1S/C27H34N4O3/c1-5-23-27(33)31(18-21-10-7-6-8-11-21)25(29-34-23)24(19(2)3)30(17-9-16-28)26(32)22-14-12-20(4)13-15-22/h5-8,10-15,19,24H,9,16-18,28H2,1-4H3
InChIKeyHMQPLFOUSZMUJS-UHFFFAOYSA-N
MW462.59 g/mol
LogP4.09
Rot. Bonds9

About N-(3-aminopropyl)-N-[1-(4-benzyl-6-ethylidene-5-oxo-1,2,4-oxadiazin-3-yl)-2-methylpropyl]-4-methylbenzamide

N-(3-aminopropyl)-N-[1-(4-benzyl-6-ethylidene-5-oxo-1,2,4-oxadiazin-3-yl)-2-methylpropyl]-4-methylbenzamide (PubChem CID 69259860) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[1-(4-benzyl-6-ethylidene-5-oxo-1,2,4-oxadiazin-3-yl)-2-methylpropyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[1-(4-benzyl-6-ethylidene-5-oxo-1,2,4-oxadiazin-3-yl)-2-methylpropyl]-4-methylbenzamide
PubChem CID69259860
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC NameN-(3-aminopropyl)-N-[1-(4-benzyl-6-ethylidene-5-oxo-1,2,4-oxadiazin-3-yl)-2-methylpropyl]-4-methylbenzamide
SMILESCC=C1ON=C(C(C(C)C)N(CCCN)C(=O)c2ccc(C)cc2)N(Cc2ccccc2)C1=O
InChIInChI=1S/C27H34N4O3/c1-5-23-27(33)31(18-21-10-7-6-8-11-21)25(29-34-23)24(19(2)3)30(17-9-16-28)26(32)22-14-12-20(4)13-15-22/h5-8,10-15,19,24H,9,16-18,28H2,1-4H3
InChIKeyHMQPLFOUSZMUJS-UHFFFAOYSA-N
XLogP4.09
TPSA88.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[1-(4-benzyl-6-ethylidene-5-oxo-1,2,4-oxadiazin-3-yl)-2-methylpropyl]-4-methylbenzamide?
The IUPAC name of N-(3-aminopropyl)-N-[1-(4-benzyl-6-ethylidene-5-oxo-1,2,4-oxadiazin-3-yl)-2-methylpropyl]-4-methylbenzamide (CID 69259860) is N-(3-aminopropyl)-N-[1-(4-benzyl-6-ethylidene-5-oxo-1,2,4-oxadiazin-3-yl)-2-methylpropyl]-4-methylbenzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[1-(4-benzyl-6-ethylidene-5-oxo-1,2,4-oxadiazin-3-yl)-2-methylpropyl]-4-methylbenzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[1-(4-benzyl-6-ethylidene-5-oxo-1,2,4-oxadiazin-3-yl)-2-methylpropyl]-4-methylbenzamide is CC=C1ON=C(C(C(C)C)N(CCCN)C(=O)c2ccc(C)cc2)N(Cc2ccccc2)C1=O.
What is the InChIKey of N-(3-aminopropyl)-N-[1-(4-benzyl-6-ethylidene-5-oxo-1,2,4-oxadiazin-3-yl)-2-methylpropyl]-4-methylbenzamide?
The InChIKey is HMQPLFOUSZMUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3/c1-5-23-27(33)31(18-21-10-7-6-8-11-21)25(29-34-23)24(19(2)3)30(17-9-16-28)26(32)22-14-12-20(4)13-15-22/h5-8,10-15,19,24H,9,16-18,28H2,1-4H3.
What are the key properties of N-(3-aminopropyl)-N-[1-(4-benzyl-6-ethylidene-5-oxo-1,2,4-oxadiazin-3-yl)-2-methylpropyl]-4-methylbenzamide?
N-(3-aminopropyl)-N-[1-(4-benzyl-6-ethylidene-5-oxo-1,2,4-oxadiazin-3-yl)-2-methylpropyl]-4-methylbenzamide has a molecular weight of 462.59 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[1-(4-benzyl-6-ethylidene-5-oxo-1,2,4-oxadiazin-3-yl)-2-methylpropyl]-4-methylbenzamide is sourced from PubChem (CID 69259860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).